(4E)-4-(oxan-3-ylidene)heptan-2-one

C12H20O2 — CID 57020385

IUPAC(4E)-4-(oxan-3-ylidene)heptan-2-one
SMILESCCC/C(CC(C)=O)=C1/CCCOC1
InChIInChI=1S/C12H20O2/c1-3-5-11(8-10(2)13)12-6-4-7-14-9-12/h3-9H2,1-2H3/b12-11+
InChIKeyMVXLZFCJMPMVTN-VAWYXSNFSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds4

About (4E)-4-(oxan-3-ylidene)heptan-2-one

(4E)-4-(oxan-3-ylidene)heptan-2-one (PubChem CID 57020385) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4E)-4-(oxan-3-ylidene)heptan-2-one.

Molecular Properties

Compound Name(4E)-4-(oxan-3-ylidene)heptan-2-one
PubChem CID57020385
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4E)-4-(oxan-3-ylidene)heptan-2-one
SMILESCCC/C(CC(C)=O)=C1/CCCOC1
InChIInChI=1S/C12H20O2/c1-3-5-11(8-10(2)13)12-6-4-7-14-9-12/h3-9H2,1-2H3/b12-11+
InChIKeyMVXLZFCJMPMVTN-VAWYXSNFSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
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 (4E)-4-(oxan-3-ylidene)heptan-2-one?
The IUPAC name of (4E)-4-(oxan-3-ylidene)heptan-2-one (CID 57020385) is (4E)-4-(oxan-3-ylidene)heptan-2-one.
What is the SMILES notation for (4E)-4-(oxan-3-ylidene)heptan-2-one?
The canonical SMILES for (4E)-4-(oxan-3-ylidene)heptan-2-one is CCC/C(CC(C)=O)=C1/CCCOC1.
What is the InChIKey of (4E)-4-(oxan-3-ylidene)heptan-2-one?
The InChIKey is MVXLZFCJMPMVTN-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-11(8-10(2)13)12-6-4-7-14-9-12/h3-9H2,1-2H3/b12-11+.
What are the key properties of (4E)-4-(oxan-3-ylidene)heptan-2-one?
(4E)-4-(oxan-3-ylidene)heptan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(oxan-3-ylidene)heptan-2-one is sourced from PubChem (CID 57020385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).