12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

C20H30O3 — CID 162918508

IUPAC12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
SMILESCC12C=CC3(CCC4C(C)(C(=O)O)CCCC4(C)C3CC1O)C2
InChIInChI=1S/C20H30O3/c1-17-9-10-20(12-17)8-5-13-18(2,14(20)11-15(17)21)6-4-7-19(13,3)16(22)23/h9-10,13-15,21H,4-8,11-12H2,1-3H3,(H,22,23)
InChIKeyAMWMHSPIXDEJLI-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.01
Rot. Bonds1

About 12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid (PubChem CID 162918508) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid.

Molecular Properties

Compound Name12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
PubChem CID162918508
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
SMILESCC12C=CC3(CCC4C(C)(C(=O)O)CCCC4(C)C3CC1O)C2
InChIInChI=1S/C20H30O3/c1-17-9-10-20(12-17)8-5-13-18(2,14(20)11-15(17)21)6-4-7-19(13,3)16(22)23/h9-10,13-15,21H,4-8,11-12H2,1-3H3,(H,22,23)
InChIKeyAMWMHSPIXDEJLI-UHFFFAOYSA-N
XLogP4.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5R,9R,10R,13R)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 102163748
(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 21122835
(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56958082
(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 122164555
(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid
CID 134975173
(4S,5R,9S,10S,13S)-14-formyl-13-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 167283363
7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 163057472
(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317
(1S,4S,5R,9S,10S,13S)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5,14-dicarboxylic acid
CID 165358585
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 142182842
(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The IUPAC name of 12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid (CID 162918508) is 12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid.
What is the SMILES notation for 12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The canonical SMILES for 12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid is CC12C=CC3(CCC4C(C)(C(=O)O)CCCC4(C)C3CC1O)C2.
What is the InChIKey of 12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The InChIKey is AMWMHSPIXDEJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-17-9-10-20(12-17)8-5-13-18(2,14(20)11-15(17)21)6-4-7-19(13,3)16(22)23/h9-10,13-15,21H,4-8,11-12H2,1-3H3,(H,22,23).
What are the key properties of 12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid is sourced from PubChem (CID 162918508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).