cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol

C30H52O — CID 11112780

About cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol

cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol (PubChem CID 11112780) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol
• PubChem CID: 11112780
• Molecular Formula: C30H52O
• Molecular Weight: 428.75 g/mol
• Exact Mass: 428.40
• IUPAC Name: cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@H]1C(C)(C)CCC[C@]1(C)O
• InChI: InChI=1S/C30H52O/c1-24(2)14-11-17-26(4)19-12-18-25(3)15-9-10-16-27(5)20-21-28-29(6,7)22-13-23-30(28,8)31/h14-16,19,28,31H,9-13,17-18,20-23H2,1-8H3/b25-15+,26-19+,27-16+/t28-,30-/m0/s1
• InChIKey: DGOKWAFQPVKPJR-AYXNWFOZSA-N
• XLogP: 9.49
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.75
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol?

The IUPAC name of cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol (CID 11112780) is cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol.

What is the SMILES notation for cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol?

The canonical SMILES for cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@H]1C(C)(C)CCC[C@]1(C)O.

What is the InChIKey of cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol?

The InChIKey is DGOKWAFQPVKPJR-AYXNWFOZSA-N. The full InChI is InChI=1S/C30H52O/c1-24(2)14-11-17-26(4)19-12-18-25(3)15-9-10-16-27(5)20-21-28-29(6,7)22-13-23-30(28,8)31/h14-16,19,28,31H,9-13,17-18,20-23H2,1-8H3/b25-15+,26-19+,27-16+/t28-,30-/m0/s1.

What are the key properties of cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol?

cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol has a molecular weight of 428.75 g/mol, XLogP of 9.49, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol is sourced from PubChem (CID 11112780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).