4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one

C13H20O2 — CID 58562510

IUPAC4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one
SMILESC=CCC(O)(CC=C)C1CCC(=O)CC1
InChIInChI=1S/C13H20O2/c1-3-9-13(15,10-4-2)11-5-7-12(14)8-6-11/h3-4,11,15H,1-2,5-10H2
InChIKeyHRECMTVEKGPPIN-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds5

About 4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one

4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one (PubChem CID 58562510) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one
PubChem CID58562510
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one
SMILESC=CCC(O)(CC=C)C1CCC(=O)CC1
InChIInChI=1S/C13H20O2/c1-3-9-13(15,10-4-2)11-5-7-12(14)8-6-11/h3-4,11,15H,1-2,5-10H2
InChIKeyHRECMTVEKGPPIN-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one?
The IUPAC name of 4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one (CID 58562510) is 4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one?
The canonical SMILES for 4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one is C=CCC(O)(CC=C)C1CCC(=O)CC1.
What is the InChIKey of 4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one?
The InChIKey is HRECMTVEKGPPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-9-13(15,10-4-2)11-5-7-12(14)8-6-11/h3-4,11,15H,1-2,5-10H2.
What are the key properties of 4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one?
4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexan-1-one is sourced from PubChem (CID 58562510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).