2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate

C26H38O5 — CID 129189725

About 2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate

2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate (PubChem CID 129189725) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate.

Molecular Properties

• Compound Name: 2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
• PubChem CID: 129189725
• Molecular Formula: C26H38O5
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.27
• IUPAC Name: 2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OCC(O)CC)c1O
• InChI: InChI=1S/C26H38O5/c1-6-8-9-10-18-14-22(28)24(21-13-17(5)11-12-20(21)16(3)4)25(29)23(18)26(30)31-15-19(27)7-2/h13-14,19-21,27-29H,3,6-12,15H2,1-2,4-5H3/t19?,20-,21+/m0/s1
• InChIKey: XVRBVABENQRFSF-GJGLBJJNSA-N
• XLogP: 5.77
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate?

The IUPAC name of 2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate (CID 129189725) is 2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate.

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

The canonical SMILES for 2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OCC(O)CC)c1O.

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

The InChIKey is XVRBVABENQRFSF-GJGLBJJNSA-N. The full InChI is InChI=1S/C26H38O5/c1-6-8-9-10-18-14-22(28)24(21-13-17(5)11-12-20(21)16(3)4)25(29)23(18)26(30)31-15-19(27)7-2/h13-14,19-21,27-29H,3,6-12,15H2,1-2,4-5H3/t19?,20-,21+/m0/s1.

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

2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate has a molecular weight of 430.59 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate is sourced from PubChem (CID 129189725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).