(3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol

C25H34O2 — CID 155380161

IUPAC(3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol
SMILESC=C/C(O)=C\C=C(/C=C)C1(/C(C=C)=C/C=C(/O)C=C)CC(C)CC(C)(C)C1
InChIInChI=1S/C25H34O2/c1-8-20(12-14-22(26)10-3)25(17-19(5)16-24(6,7)18-25)21(9-2)13-15-23(27)11-4/h8-15,19,26-27H,1-4,16-18H2,5-7H3/b20-12+,21-13+,22-14+,23-15+
InChIKeyGHQFMQWNQURIGL-LDWHALDUSA-N
MW366.55 g/mol
LogP7.30
Rot. Bonds8

About (3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol

(3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol (PubChem CID 155380161) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol.

Molecular Properties

Compound Name(3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol
PubChem CID155380161
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol
SMILESC=C/C(O)=C\C=C(/C=C)C1(/C(C=C)=C/C=C(/O)C=C)CC(C)CC(C)(C)C1
InChIInChI=1S/C25H34O2/c1-8-20(12-14-22(26)10-3)25(17-19(5)16-24(6,7)18-25)21(9-2)13-15-23(27)11-4/h8-15,19,26-27H,1-4,16-18H2,5-7H3/b20-12+,21-13+,22-14+,23-15+
InChIKeyGHQFMQWNQURIGL-LDWHALDUSA-N
XLogP7.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol?
The IUPAC name of (3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol (CID 155380161) is (3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol.
What is the SMILES notation for (3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol?
The canonical SMILES for (3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol is C=C/C(O)=C\C=C(/C=C)C1(/C(C=C)=C/C=C(/O)C=C)CC(C)CC(C)(C)C1.
What is the InChIKey of (3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol?
The InChIKey is GHQFMQWNQURIGL-LDWHALDUSA-N. The full InChI is InChI=1S/C25H34O2/c1-8-20(12-14-22(26)10-3)25(17-19(5)16-24(6,7)18-25)21(9-2)13-15-23(27)11-4/h8-15,19,26-27H,1-4,16-18H2,5-7H3/b20-12+,21-13+,22-14+,23-15+.
What are the key properties of (3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol?
(3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol has a molecular weight of 366.55 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[1-[(3E,5E)-6-hydroxyocta-1,3,5,7-tetraen-3-yl]-3,3,5-trimethylcyclohexyl]octa-1,3,5,7-tetraen-3-ol is sourced from PubChem (CID 155380161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).