(2E)-2-heptan-2-ylidenecyclohexan-1-one

C13H22O — CID 10954451

IUPAC(2E)-2-heptan-2-ylidenecyclohexan-1-one
SMILESCCCCC/C(C)=C1\CCCCC1=O
InChIInChI=1S/C13H22O/c1-3-4-5-8-11(2)12-9-6-7-10-13(12)14/h3-10H2,1-2H3/b12-11+
InChIKeyQLMIVPZCKJOALT-VAWYXSNFSA-N
MW194.32 g/mol
LogP4.03
Rot. Bonds4

About (2E)-2-heptan-2-ylidenecyclohexan-1-one

(2E)-2-heptan-2-ylidenecyclohexan-1-one (PubChem CID 10954451) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2E)-2-heptan-2-ylidenecyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-heptan-2-ylidenecyclohexan-1-one
PubChem CID10954451
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2E)-2-heptan-2-ylidenecyclohexan-1-one
SMILESCCCCC/C(C)=C1\CCCCC1=O
InChIInChI=1S/C13H22O/c1-3-4-5-8-11(2)12-9-6-7-10-13(12)14/h3-10H2,1-2H3/b12-11+
InChIKeyQLMIVPZCKJOALT-VAWYXSNFSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-heptan-2-ylidenecyclohexan-1-one?
The IUPAC name of (2E)-2-heptan-2-ylidenecyclohexan-1-one (CID 10954451) is (2E)-2-heptan-2-ylidenecyclohexan-1-one.
What is the SMILES notation for (2E)-2-heptan-2-ylidenecyclohexan-1-one?
The canonical SMILES for (2E)-2-heptan-2-ylidenecyclohexan-1-one is CCCCC/C(C)=C1\CCCCC1=O.
What is the InChIKey of (2E)-2-heptan-2-ylidenecyclohexan-1-one?
The InChIKey is QLMIVPZCKJOALT-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H22O/c1-3-4-5-8-11(2)12-9-6-7-10-13(12)14/h3-10H2,1-2H3/b12-11+.
What are the key properties of (2E)-2-heptan-2-ylidenecyclohexan-1-one?
(2E)-2-heptan-2-ylidenecyclohexan-1-one has a molecular weight of 194.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-heptan-2-ylidenecyclohexan-1-one is sourced from PubChem (CID 10954451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).