6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid

C24H34O4 — CID 154673207

About 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid

6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid (PubChem CID 154673207) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
• PubChem CID: 154673207
• Molecular Formula: C24H34O4
• Molecular Weight: 386.53 g/mol
• Exact Mass: 386.25
• IUPAC Name: 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCCCC)c(C(=O)O)c1O
• InChI: InChI=1S/C24H34O4/c1-5-6-7-8-9-10-17-14-20(25)22(23(26)21(17)24(27)28)19-13-16(4)11-12-18(19)15(2)3/h13-14,18-19,25-26H,2,5-12H2,1,3-4H3,(H,27,28)/t18-,19+/m0/s1
• InChIKey: NVMFNBSPRTZODN-RBUKOAKNSA-N
• XLogP: 6.32
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.53
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?

The IUPAC name of 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid (CID 154673207) is 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid.

What is the SMILES notation for 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?

The canonical SMILES for 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCCCC)c(C(=O)O)c1O.

What is the InChIKey of 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?

The InChIKey is NVMFNBSPRTZODN-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H34O4/c1-5-6-7-8-9-10-17-14-20(25)22(23(26)21(17)24(27)28)19-13-16(4)11-12-18(19)15(2)3/h13-14,18-19,25-26H,2,5-12H2,1,3-4H3,(H,27,28)/t18-,19+/m0/s1.

What are the key properties of 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?

6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid has a molecular weight of 386.53 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid is sourced from PubChem (CID 154673207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).