(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate

C19H32O3 — CID 134214124

IUPAC(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
SMILESCC(C)C(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)C
InChIInChI=1S/C19H32O3/c1-12(2)17(5,13(3)4)16(20)22-19-9-14-6-15(10-19)8-18(21,7-14)11-19/h12-15,21H,6-11H2,1-5H3
InChIKeyVDODQPKPOUXIJM-UHFFFAOYSA-N
MW308.46 g/mol
LogP3.93
Rot. Bonds4

About (3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate

(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate (PubChem CID 134214124) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
PubChem CID134214124
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
SMILESCC(C)C(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)C
InChIInChI=1S/C19H32O3/c1-12(2)17(5,13(3)4)16(20)22-19-9-14-6-15(10-19)8-18(21,7-14)11-19/h12-15,21H,6-11H2,1-5H3
InChIKeyVDODQPKPOUXIJM-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 71187774
(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 123755105
[3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123383903
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
(3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 123488126
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate (CID 134214124) is (3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate is CC(C)C(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)C.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate?
The InChIKey is VDODQPKPOUXIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-12(2)17(5,13(3)4)16(20)22-19-9-14-6-15(10-19)8-18(21,7-14)11-19/h12-15,21H,6-11H2,1-5H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate?
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate has a molecular weight of 308.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 134214124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).