(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one

C12H18O — CID 131886364

IUPAC(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one
SMILESC/C1=C/CCCC(=O)/C(C)=C/CC1
InChIInChI=1S/C12H18O/c1-10-6-3-4-9-12(13)11(2)8-5-7-10/h6,8H,3-5,7,9H2,1-2H3/b10-6-,11-8+
InChIKeySNXPLLBRYAKWDR-YANFREPOSA-N
MW178.27 g/mol
LogP3.41
Rot. Bonds

About (2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one

(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one (PubChem CID 131886364) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one.

Molecular Properties

Compound Name(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one
PubChem CID131886364
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one
SMILESC/C1=C/CCCC(=O)/C(C)=C/CC1
InChIInChI=1S/C12H18O/c1-10-6-3-4-9-12(13)11(2)8-5-7-10/h6,8H,3-5,7,9H2,1-2H3/b10-6-,11-8+
InChIKeySNXPLLBRYAKWDR-YANFREPOSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one?
The IUPAC name of (2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one (CID 131886364) is (2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one.
What is the SMILES notation for (2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one?
The canonical SMILES for (2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one is C/C1=C/CCCC(=O)/C(C)=C/CC1.
What is the InChIKey of (2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one?
The InChIKey is SNXPLLBRYAKWDR-YANFREPOSA-N. The full InChI is InChI=1S/C12H18O/c1-10-6-3-4-9-12(13)11(2)8-5-7-10/h6,8H,3-5,7,9H2,1-2H3/b10-6-,11-8+.
What are the key properties of (2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one?
(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one is sourced from PubChem (CID 131886364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).