3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol

C35H62O3 — CID 70895499

About 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol

3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol (PubChem CID 70895499) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol.

Molecular Properties

• Compound Name: 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
• PubChem CID: 70895499
• Molecular Formula: C35H62O3
• Molecular Weight: 530.88 g/mol
• Exact Mass: 530.47
• IUPAC Name: 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
• SMILES: C/C=C\C/C=C(\C)CCCC(C)(O)CCCC(C)CCC1=CC(O)C(C)C(C)=C1OCCCCCCCC
• InChI: InChI=1S/C35H62O3/c1-8-10-12-13-14-16-26-38-34-31(6)30(5)33(36)27-32(34)23-22-29(4)21-18-25-35(7,37)24-17-20-28(3)19-15-11-9-2/h9,11,19,27,29-30,33,36-37H,8,10,12-18,20-26H2,1-7H3/b11-9-,28-19+
• InChIKey: AZAGEBFSJFBBAD-IEWJAFLWSA-N
• XLogP: 9.99
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.88
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
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 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?

The IUPAC name of 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol (CID 70895499) is 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol.

What is the SMILES notation for 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?

The canonical SMILES for 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol is C/C=C\C/C=C(\C)CCCC(C)(O)CCCC(C)CCC1=CC(O)C(C)C(C)=C1OCCCCCCCC.

What is the InChIKey of 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?

The InChIKey is AZAGEBFSJFBBAD-IEWJAFLWSA-N. The full InChI is InChI=1S/C35H62O3/c1-8-10-12-13-14-16-26-38-34-31(6)30(5)33(36)27-32(34)23-22-29(4)21-18-25-35(7,37)24-17-20-28(3)19-15-11-9-2/h9,11,19,27,29-30,33,36-37H,8,10,12-18,20-26H2,1-7H3/b11-9-,28-19+.

What are the key properties of 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol?

3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol has a molecular weight of 530.88 g/mol, XLogP of 9.99, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 70895499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).