(2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate

C29H44O3 — CID 18336232

IUPAC(2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C2C4CC(C(C)C4C)C32)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H44O3/c1-4-29(19-6-16-5-17(8-19)9-20(29)7-16)32-26(31)13-25(30)23-10-18-11-24(23)28-22-12-21(27(18)28)14(2)15(22)3/h14-25,27-28,30H,4-13H2,1-3H3
InChIKeyGDUNOLCFAHOEPJ-UHFFFAOYSA-N
MW440.67 g/mol
LogP5.70
Rot. Bonds5

About (2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate

(2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate (PubChem CID 18336232) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
PubChem CID18336232
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C2C4CC(C(C)C4C)C32)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H44O3/c1-4-29(19-6-16-5-17(8-19)9-20(29)7-16)32-26(31)13-25(30)23-10-18-11-24(23)28-22-12-21(27(18)28)14(2)15(22)3/h14-25,27-28,30H,4-13H2,1-3H3
InChIKeyGDUNOLCFAHOEPJ-UHFFFAOYSA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate (CID 18336232) is (2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate is CCC1(OC(=O)CC(O)C2CC3CC2C2C4CC(C(C)C4C)C32)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
The InChIKey is GDUNOLCFAHOEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O3/c1-4-29(19-6-16-5-17(8-19)9-20(29)7-16)32-26(31)13-25(30)23-10-18-11-24(23)28-22-12-21(27(18)28)14(2)15(22)3/h14-25,27-28,30H,4-13H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate?
(2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate has a molecular weight of 440.67 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate is sourced from PubChem (CID 18336232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).