4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol

C13H18O2 — CID 139471607

IUPAC4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol
SMILESCC/C(=C\C=C(/C)O)C1=CC=C(O)CC1
InChIInChI=1S/C13H18O2/c1-3-11(5-4-10(2)14)12-6-8-13(15)9-7-12/h4-6,8,14-15H,3,7,9H2,1-2H3/b10-4+,11-5+
InChIKeyRFDUGCXFWJQTAO-ZVSIBQGLSA-N
MW206.28 g/mol
LogP3.95
Rot. Bonds3

About 4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol

4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 139471607) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol
PubChem CID139471607
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol
SMILESCC/C(=C\C=C(/C)O)C1=CC=C(O)CC1
InChIInChI=1S/C13H18O2/c1-3-11(5-4-10(2)14)12-6-8-13(15)9-7-12/h4-6,8,14-15H,3,7,9H2,1-2H3/b10-4+,11-5+
InChIKeyRFDUGCXFWJQTAO-ZVSIBQGLSA-N
XLogP3.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.95
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 4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol (CID 139471607) is 4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol is CC/C(=C\C=C(/C)O)C1=CC=C(O)CC1.
What is the InChIKey of 4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol?
The InChIKey is RFDUGCXFWJQTAO-ZVSIBQGLSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-11(5-4-10(2)14)12-6-8-13(15)9-7-12/h4-6,8,14-15H,3,7,9H2,1-2H3/b10-4+,11-5+.
What are the key properties of 4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol?
4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol has a molecular weight of 206.28 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 139471607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).