(4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one

C14H24O2 — CID 57024963

IUPAC(4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one
SMILESCCC/C(CC(C)=O)=C1\CCC(C)OC1C
InChIInChI=1S/C14H24O2/c1-5-6-13(9-10(2)15)14-8-7-11(3)16-12(14)4/h11-12H,5-9H2,1-4H3/b14-13-
InChIKeyFIXJGQKXADIDEW-YPKPFQOOSA-N
MW224.34 g/mol
LogP3.65
Rot. Bonds4

About (4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one

(4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one (PubChem CID 57024963) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one.

Molecular Properties

Compound Name(4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one
PubChem CID57024963
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one
SMILESCCC/C(CC(C)=O)=C1\CCC(C)OC1C
InChIInChI=1S/C14H24O2/c1-5-6-13(9-10(2)15)14-8-7-11(3)16-12(14)4/h11-12H,5-9H2,1-4H3/b14-13-
InChIKeyFIXJGQKXADIDEW-YPKPFQOOSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.65
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 (4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one?
The IUPAC name of (4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one (CID 57024963) is (4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one.
What is the SMILES notation for (4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one?
The canonical SMILES for (4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one is CCC/C(CC(C)=O)=C1\CCC(C)OC1C.
What is the InChIKey of (4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one?
The InChIKey is FIXJGQKXADIDEW-YPKPFQOOSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-6-13(9-10(2)15)14-8-7-11(3)16-12(14)4/h11-12H,5-9H2,1-4H3/b14-13-.
What are the key properties of (4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one?
(4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one has a molecular weight of 224.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(2,6-dimethyloxan-3-ylidene)heptan-2-one is sourced from PubChem (CID 57024963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).