9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid

C25H36O4 — CID 85437810

IUPAC9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid
SMILESCC(C)=CCCC(C)C1CCC2(C)CC3C(C)=CC(=O)C3=C(C(=O)O)C(O)CC12
InChIInChI=1S/C25H36O4/c1-14(2)7-6-8-15(3)17-9-10-25(5)13-18-16(4)11-20(26)22(18)23(24(28)29)21(27)12-19(17)25/h7,11,15,17-19,21,27H,6,8-10,12-13H2,1-5H3,(H,28,29)
InChIKeyYNWCHERLWLNYDO-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.08
Rot. Bonds5

About 9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid

9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid (PubChem CID 85437810) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid
PubChem CID85437810
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid
SMILESCC(C)=CCCC(C)C1CCC2(C)CC3C(C)=CC(=O)C3=C(C(=O)O)C(O)CC12
InChIInChI=1S/C25H36O4/c1-14(2)7-6-8-15(3)17-9-10-25(5)13-18-16(4)11-20(26)22(18)23(24(28)29)21(27)12-19(17)25/h7,11,15,17-19,21,27H,6,8-10,12-13H2,1-5H3,(H,28,29)
InChIKeyYNWCHERLWLNYDO-UHFFFAOYSA-N
XLogP5.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid?
The IUPAC name of 9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid (CID 85437810) is 9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid.
What is the SMILES notation for 9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid?
The canonical SMILES for 9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid is CC(C)=CCCC(C)C1CCC2(C)CC3C(C)=CC(=O)C3=C(C(=O)O)C(O)CC12.
What is the InChIKey of 9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid?
The InChIKey is YNWCHERLWLNYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-14(2)7-6-8-15(3)17-9-10-25(5)13-18-16(4)11-20(26)22(18)23(24(28)29)21(27)12-19(17)25/h7,11,15,17-19,21,27H,6,8-10,12-13H2,1-5H3,(H,28,29).
What are the key properties of 9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid?
9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid has a molecular weight of 400.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid is sourced from PubChem (CID 85437810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).