(E)-3-ethenyl-3-methylhept-5-en-2-one

C10H16O — CID 20501706

IUPAC(E)-3-ethenyl-3-methylhept-5-en-2-one
SMILESC=CC(C)(C/C=C/C)C(C)=O
InChIInChI=1S/C10H16O/c1-5-7-8-10(4,6-2)9(3)11/h5-7H,2,8H2,1,3-4H3/b7-5+
InChIKeyNVMKUYQJBFSQPH-FNORWQNLSA-N
MW152.24 g/mol
LogP2.73
Rot. Bonds4

About (E)-3-ethenyl-3-methylhept-5-en-2-one

(E)-3-ethenyl-3-methylhept-5-en-2-one (PubChem CID 20501706) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (E)-3-ethenyl-3-methylhept-5-en-2-one.

Molecular Properties

Compound Name(E)-3-ethenyl-3-methylhept-5-en-2-one
PubChem CID20501706
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(E)-3-ethenyl-3-methylhept-5-en-2-one
SMILESC=CC(C)(C/C=C/C)C(C)=O
InChIInChI=1S/C10H16O/c1-5-7-8-10(4,6-2)9(3)11/h5-7H,2,8H2,1,3-4H3/b7-5+
InChIKeyNVMKUYQJBFSQPH-FNORWQNLSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.73
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 (E)-3-ethenyl-3-methylhept-5-en-2-one?
The IUPAC name of (E)-3-ethenyl-3-methylhept-5-en-2-one (CID 20501706) is (E)-3-ethenyl-3-methylhept-5-en-2-one.
What is the SMILES notation for (E)-3-ethenyl-3-methylhept-5-en-2-one?
The canonical SMILES for (E)-3-ethenyl-3-methylhept-5-en-2-one is C=CC(C)(C/C=C/C)C(C)=O.
What is the InChIKey of (E)-3-ethenyl-3-methylhept-5-en-2-one?
The InChIKey is NVMKUYQJBFSQPH-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16O/c1-5-7-8-10(4,6-2)9(3)11/h5-7H,2,8H2,1,3-4H3/b7-5+.
What are the key properties of (E)-3-ethenyl-3-methylhept-5-en-2-one?
(E)-3-ethenyl-3-methylhept-5-en-2-one has a molecular weight of 152.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethenyl-3-methylhept-5-en-2-one is sourced from PubChem (CID 20501706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).