hepta-1,3,5-trien-2-ylcyclohexane

C13H20 — CID 123932663

IUPAChepta-1,3,5-trien-2-ylcyclohexane
SMILESC=C(C=CC=CC)C1CCCCC1
InChIInChI=1S/C13H20/c1-3-4-6-9-12(2)13-10-7-5-8-11-13/h3-4,6,9,13H,2,5,7-8,10-11H2,1H3
InChIKeyVUHQLRKVWFJJSO-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.26
Rot. Bonds3

About hepta-1,3,5-trien-2-ylcyclohexane

hepta-1,3,5-trien-2-ylcyclohexane (PubChem CID 123932663) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is hepta-1,3,5-trien-2-ylcyclohexane.

Molecular Properties

Compound Namehepta-1,3,5-trien-2-ylcyclohexane
PubChem CID123932663
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Namehepta-1,3,5-trien-2-ylcyclohexane
SMILESC=C(C=CC=CC)C1CCCCC1
InChIInChI=1S/C13H20/c1-3-4-6-9-12(2)13-10-7-5-8-11-13/h3-4,6,9,13H,2,5,7-8,10-11H2,1H3
InChIKeyVUHQLRKVWFJJSO-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze hepta-1,3,5-trien-2-ylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine
CID 89363927
3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine
CID 145351858
(3E)-2-methylhexa-1,3-diene;[(3Z)-penta-1,3-dien-2-yl]cyclohexane
CID 143467578
[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]cyclopentane
CID 143627221
4-methylpenta-1,3-dien-2-ylcyclohexane
CID 145299329
ethane;[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclopentane
CID 143163301
[(3E)-nona-1,3-dien-2-yl]cyclohexane
CID 170590627
N-cyclohexylhexa-2,4-dienamide
CID 71382981
[(3Z,5Z)-3-propan-2-ylhepta-1,3,5-trien-2-yl]cyclobutane
CID 171506572
2-methylhepta-1,3,5-triene
CID 54571604
[(2Z,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]cyclopropane
CID 178103964
(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
CID 81119200

Frequently Asked Questions

What is the IUPAC name of hepta-1,3,5-trien-2-ylcyclohexane?
The IUPAC name of hepta-1,3,5-trien-2-ylcyclohexane (CID 123932663) is hepta-1,3,5-trien-2-ylcyclohexane.
What is the SMILES notation for hepta-1,3,5-trien-2-ylcyclohexane?
The canonical SMILES for hepta-1,3,5-trien-2-ylcyclohexane is C=C(C=CC=CC)C1CCCCC1.
What is the InChIKey of hepta-1,3,5-trien-2-ylcyclohexane?
The InChIKey is VUHQLRKVWFJJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-3-4-6-9-12(2)13-10-7-5-8-11-13/h3-4,6,9,13H,2,5,7-8,10-11H2,1H3.
What are the key properties of hepta-1,3,5-trien-2-ylcyclohexane?
hepta-1,3,5-trien-2-ylcyclohexane has a molecular weight of 176.30 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3,5-trien-2-ylcyclohexane is sourced from PubChem (CID 123932663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).