(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate

C29H42O4 — CID 135244434

IUPAC(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)OC1CC2CC1(C)CC2(C)C
InChIInChI=1S/C29H42O4/c1-6-7-8-11-20-14-22(30)24(19-12-9-10-18(2)13-19)26(31)25(20)27(32)33-23-15-21-16-29(23,5)17-28(21,3)4/h13-14,19,21,23,30-31H,6-12,15-17H2,1-5H3
InChIKeyIBYLKKLSZHUSSK-UHFFFAOYSA-N
MW454.65 g/mol
LogP7.42
Rot. Bonds7

About (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate

(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate (PubChem CID 135244434) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate.

Molecular Properties

Compound Name(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
PubChem CID135244434
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)OC1CC2CC1(C)CC2(C)C
InChIInChI=1S/C29H42O4/c1-6-7-8-11-20-14-22(30)24(19-12-9-10-18(2)13-19)26(31)25(20)27(32)33-23-15-21-16-29(23,5)17-28(21,3)4/h13-14,19,21,23,30-31H,6-12,15-17H2,1-5H3
InChIKeyIBYLKKLSZHUSSK-UHFFFAOYSA-N
XLogP7.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate?
The IUPAC name of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate (CID 135244434) is (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate.
What is the SMILES notation for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate?
The canonical SMILES for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)OC1CC2CC1(C)CC2(C)C.
What is the InChIKey of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate?
The InChIKey is IBYLKKLSZHUSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4/c1-6-7-8-11-20-14-22(30)24(19-12-9-10-18(2)13-19)26(31)25(20)27(32)33-23-15-21-16-29(23,5)17-28(21,3)4/h13-14,19,21,23,30-31H,6-12,15-17H2,1-5H3.
What are the key properties of (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate?
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate has a molecular weight of 454.65 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate is sourced from PubChem (CID 135244434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).