(3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate

C113H164O18 — CID 161168983

IUPAC(3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)c1ccccc1.CCC(CC(C)(C)C(=O)OCC(C)(C)O)c1ccccc1.CCC(CC(C)(C)C(=O)OCCCO)c1ccccc1.CCC(CC(C)(C)C(=O)OCCO)c1ccccc1.CCC(CC(C)(C)C(=O)Oc1ccc(O)cc1)c1ccccc1.CCC(O)COC(=O)C(C)(C)CC(CC)c1ccccc1
InChIInChI=1S/C24H34O3.C20H24O3.2C18H28O3.C17H26O3.C16H24O3/c1-4-19(20-8-6-5-7-9-20)15-22(2,3)21(25)27-24-13-17-10-18(14-24)12-23(26,11-17)16-24;1-4-15(16-8-6-5-7-9-16)14-20(2,3)19(22)23-18-12-10-17(21)11-13-18;1-6-14(15-10-8-7-9-11-15)12-17(2,3)16(19)21-13-18(4,5)20;1-5-14(15-10-8-7-9-11-15)12-18(3,4)17(20)21-13-16(19)6-2;1-4-14(15-9-6-5-7-10-15)13-17(2,3)16(19)20-12-8-11-18;1-4-13(14-8-6-5-7-9-14)12-16(2,3)15(18)19-11-10-17/h5-9,17-19,26H,4,10-16H2,1-3H3;5-13,15,21H,4,14H2,1-3H3;7-11,14,20H,6,12-13H2,1-5H3;7-11,14,16,19H,5-6,12-13H2,1-4H3;5-7,9-10,14,18H,4,8,11-13H2,1-3H3;5-9,13,17H,4,10-12H2,1-3H3
InChIKeyUQXUNQCGIVTFIH-UHFFFAOYSA-N
MW1810.54 g/mol
LogP24.61
Rot. Bonds42

About (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate

(3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate (PubChem CID 161168983) has the molecular formula C113H164O18 and a molecular weight of 1810.54 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate
PubChem CID161168983
Molecular FormulaC113H164O18
Molecular Weight1810.54 g/mol
Exact Mass1809.19
IUPAC Name(3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)c1ccccc1.CCC(CC(C)(C)C(=O)OCC(C)(C)O)c1ccccc1.CCC(CC(C)(C)C(=O)OCCCO)c1ccccc1.CCC(CC(C)(C)C(=O)OCCO)c1ccccc1.CCC(CC(C)(C)C(=O)Oc1ccc(O)cc1)c1ccccc1.CCC(O)COC(=O)C(C)(C)CC(CC)c1ccccc1
InChIInChI=1S/C24H34O3.C20H24O3.2C18H28O3.C17H26O3.C16H24O3/c1-4-19(20-8-6-5-7-9-20)15-22(2,3)21(25)27-24-13-17-10-18(14-24)12-23(26,11-17)16-24;1-4-15(16-8-6-5-7-9-16)14-20(2,3)19(22)23-18-12-10-17(21)11-13-18;1-6-14(15-10-8-7-9-11-15)12-17(2,3)16(19)21-13-18(4,5)20;1-5-14(15-10-8-7-9-11-15)12-18(3,4)17(20)21-13-16(19)6-2;1-4-14(15-9-6-5-7-10-15)13-17(2,3)16(19)20-12-8-11-18;1-4-13(14-8-6-5-7-9-14)12-16(2,3)15(18)19-11-10-17/h5-9,17-19,26H,4,10-16H2,1-3H3;5-13,15,21H,4,14H2,1-3H3;7-11,14,20H,6,12-13H2,1-5H3;7-11,14,16,19H,5-6,12-13H2,1-4H3;5-7,9-10,14,18H,4,8,11-13H2,1-3H3;5-9,13,17H,4,10-12H2,1-3H3
InChIKeyUQXUNQCGIVTFIH-UHFFFAOYSA-N
XLogP24.61
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001810.54
LogP ≤ 524.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate (CID 161168983) is (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate is CCC(CC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)c1ccccc1.CCC(CC(C)(C)C(=O)OCC(C)(C)O)c1ccccc1.CCC(CC(C)(C)C(=O)OCCCO)c1ccccc1.CCC(CC(C)(C)C(=O)OCCO)c1ccccc1.CCC(CC(C)(C)C(=O)Oc1ccc(O)cc1)c1ccccc1.CCC(O)COC(=O)C(C)(C)CC(CC)c1ccccc1.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate?
The InChIKey is UQXUNQCGIVTFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3.C20H24O3.2C18H28O3.C17H26O3.C16H24O3/c1-4-19(20-8-6-5-7-9-20)15-22(2,3)21(25)27-24-13-17-10-18(14-24)12-23(26,11-17)16-24;1-4-15(16-8-6-5-7-9-16)14-20(2,3)19(22)23-18-12-10-17(21)11-13-18;1-6-14(15-10-8-7-9-11-15)12-17(2,3)16(19)21-13-18(4,5)20;1-5-14(15-10-8-7-9-11-15)12-18(3,4)17(20)21-13-16(19)6-2;1-4-14(15-9-6-5-7-10-15)13-17(2,3)16(19)20-12-8-11-18;1-4-13(14-8-6-5-7-9-14)12-16(2,3)15(18)19-11-10-17/h5-9,17-19,26H,4,10-16H2,1-3H3;5-13,15,21H,4,14H2,1-3H3;7-11,14,20H,6,12-13H2,1-5H3;7-11,14,16,19H,5-6,12-13H2,1-4H3;5-7,9-10,14,18H,4,8,11-13H2,1-3H3;5-9,13,17H,4,10-12H2,1-3H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate?
(3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate has a molecular weight of 1810.54 g/mol, XLogP of 24.61, 42 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2,2-dimethyl-4-phenylhexanoate;2-hydroxybutyl 2,2-dimethyl-4-phenylhexanoate;2-hydroxyethyl 2,2-dimethyl-4-phenylhexanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethyl-4-phenylhexanoate;(4-hydroxyphenyl) 2,2-dimethyl-4-phenylhexanoate;3-hydroxypropyl 2,2-dimethyl-4-phenylhexanoate is sourced from PubChem (CID 161168983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).