3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid

C27H38O3 — CID 23392652

IUPAC3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid
SMILESCCCCCC(O)/C=C/C1CC2CC(C1C/C=C/c1cccc(C(=O)O)c1)C2(C)C
InChIInChI=1S/C27H38O3/c1-4-5-6-12-23(28)15-14-20-17-22-18-25(27(22,2)3)24(20)13-8-10-19-9-7-11-21(16-19)26(29)30/h7-11,14-16,20,22-25,28H,4-6,12-13,17-18H2,1-3H3,(H,29,30)/b10-8+,15-14+
InChIKeyDXQRDISARREXOP-KAXKFVIFSA-N
MW410.60 g/mol
LogP6.58
Rot. Bonds10

About 3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid

3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid (PubChem CID 23392652) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid
PubChem CID23392652
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid
SMILESCCCCCC(O)/C=C/C1CC2CC(C1C/C=C/c1cccc(C(=O)O)c1)C2(C)C
InChIInChI=1S/C27H38O3/c1-4-5-6-12-23(28)15-14-20-17-22-18-25(27(22,2)3)24(20)13-8-10-19-9-7-11-21(16-19)26(29)30/h7-11,14-16,20,22-25,28H,4-6,12-13,17-18H2,1-3H3,(H,29,30)/b10-8+,15-14+
InChIKeyDXQRDISARREXOP-KAXKFVIFSA-N
XLogP6.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid?
The IUPAC name of 3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid (CID 23392652) is 3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid is CCCCCC(O)/C=C/C1CC2CC(C1C/C=C/c1cccc(C(=O)O)c1)C2(C)C.
What is the InChIKey of 3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid?
The InChIKey is DXQRDISARREXOP-KAXKFVIFSA-N. The full InChI is InChI=1S/C27H38O3/c1-4-5-6-12-23(28)15-14-20-17-22-18-25(27(22,2)3)24(20)13-8-10-19-9-7-11-21(16-19)26(29)30/h7-11,14-16,20,22-25,28H,4-6,12-13,17-18H2,1-3H3,(H,29,30)/b10-8+,15-14+.
What are the key properties of 3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid?
3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid has a molecular weight of 410.60 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[3-[(E)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 23392652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).