hepta-1,6-dien-3-ylcyclohexane

C13H22 — CID 134963538

IUPAChepta-1,6-dien-3-ylcyclohexane
SMILESC=CCCC(C=C)C1CCCCC1
InChIInChI=1S/C13H22/c1-3-5-9-12(4-2)13-10-7-6-8-11-13/h3-4,12-13H,1-2,5-11H2
InChIKeyYWXZNIDLHTTZRB-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.34
Rot. Bonds5

About hepta-1,6-dien-3-ylcyclohexane

hepta-1,6-dien-3-ylcyclohexane (PubChem CID 134963538) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is hepta-1,6-dien-3-ylcyclohexane.

Molecular Properties

Compound Namehepta-1,6-dien-3-ylcyclohexane
PubChem CID134963538
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Namehepta-1,6-dien-3-ylcyclohexane
SMILESC=CCCC(C=C)C1CCCCC1
InChIInChI=1S/C13H22/c1-3-5-9-12(4-2)13-10-7-6-8-11-13/h3-4,12-13H,1-2,5-11H2
InChIKeyYWXZNIDLHTTZRB-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 hepta-1,6-dien-3-ylcyclohexane?
The IUPAC name of hepta-1,6-dien-3-ylcyclohexane (CID 134963538) is hepta-1,6-dien-3-ylcyclohexane.
What is the SMILES notation for hepta-1,6-dien-3-ylcyclohexane?
The canonical SMILES for hepta-1,6-dien-3-ylcyclohexane is C=CCCC(C=C)C1CCCCC1.
What is the InChIKey of hepta-1,6-dien-3-ylcyclohexane?
The InChIKey is YWXZNIDLHTTZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-5-9-12(4-2)13-10-7-6-8-11-13/h3-4,12-13H,1-2,5-11H2.
What are the key properties of hepta-1,6-dien-3-ylcyclohexane?
hepta-1,6-dien-3-ylcyclohexane has a molecular weight of 178.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-3-ylcyclohexane is sourced from PubChem (CID 134963538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).