(1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C30H44O2 — CID 657148

About (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 657148) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• PubChem CID: 657148
• Molecular Formula: C30H44O2
• Molecular Weight: 436.68 g/mol
• Exact Mass: 436.33
• IUPAC Name: (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C\CC/C=C(C)\C=C\C=C(/C)CO)C(C)(C)C[C@H](O)C1
• InChI: InChI=1S/C30H44O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h10-19,28,31-32H,8-9,20-22H2,1-7H3/b14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1
• InChIKey: ILNLIJXYRFVGAK-IYBNLOIUSA-N
• XLogP: 7.71
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.68
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The IUPAC name of (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 657148) is (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

What is the SMILES notation for (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The canonical SMILES for (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C\CC/C=C(C)\C=C\C=C(/C)CO)C(C)(C)C[C@H](O)C1.

What is the InChIKey of (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The InChIKey is ILNLIJXYRFVGAK-IYBNLOIUSA-N. The full InChI is InChI=1S/C30H44O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h10-19,28,31-32H,8-9,20-22H2,1-7H3/b14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1.

What are the key properties of (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

(1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 436.68 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[(1E,3E,5E,7Z,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 657148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).