(E)-3,5-dimethylhept-4-en-2-one

C9H16O — CID 87291087

IUPAC(E)-3,5-dimethylhept-4-en-2-one
SMILESCC/C(C)=C/C(C)C(C)=O
InChIInChI=1S/C9H16O/c1-5-7(2)6-8(3)9(4)10/h6,8H,5H2,1-4H3/b7-6+
InChIKeyRHXMYRMGTFBMFI-VOTSOKGWSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds3

About (E)-3,5-dimethylhept-4-en-2-one

(E)-3,5-dimethylhept-4-en-2-one (PubChem CID 87291087) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (E)-3,5-dimethylhept-4-en-2-one.

Molecular Properties

Compound Name(E)-3,5-dimethylhept-4-en-2-one
PubChem CID87291087
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(E)-3,5-dimethylhept-4-en-2-one
SMILESCC/C(C)=C/C(C)C(C)=O
InChIInChI=1S/C9H16O/c1-5-7(2)6-8(3)9(4)10/h6,8H,5H2,1-4H3/b7-6+
InChIKeyRHXMYRMGTFBMFI-VOTSOKGWSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,4-dimethylhex-3-ene
CID 5463169
(E,5S)-3,5-dimethylhept-3-ene
CID 25021557
(E)-3,5-dimethyloct-3-ene
CID 169006712
4-methylhex-3-en-2-yl prop-2-enoate
CID 54216045
(Z)-4-methylhex-3-en-2-one
CID 12930146
[(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
CID 134889367
butan-2-one;ethane;2-methylpropane
CID 145444223
(E)-3-methylpent-2-enoic acid
CID 5473433
(Z)-N,3,5-trimethylhept-4-en-1-amine
CID 167060991
(2E,4E)-5-methyl-3-propan-2-ylhepta-2,4-dien-2-ol
CID 143347257
(E)-5-methoxy-3-methylhept-3-ene
CID 59875254
2-methylpropyl 3-methylpent-2-enoate
CID 72951804

Frequently Asked Questions

What is the IUPAC name of (E)-3,5-dimethylhept-4-en-2-one?
The IUPAC name of (E)-3,5-dimethylhept-4-en-2-one (CID 87291087) is (E)-3,5-dimethylhept-4-en-2-one.
What is the SMILES notation for (E)-3,5-dimethylhept-4-en-2-one?
The canonical SMILES for (E)-3,5-dimethylhept-4-en-2-one is CC/C(C)=C/C(C)C(C)=O.
What is the InChIKey of (E)-3,5-dimethylhept-4-en-2-one?
The InChIKey is RHXMYRMGTFBMFI-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16O/c1-5-7(2)6-8(3)9(4)10/h6,8H,5H2,1-4H3/b7-6+.
What are the key properties of (E)-3,5-dimethylhept-4-en-2-one?
(E)-3,5-dimethylhept-4-en-2-one has a molecular weight of 140.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,5-dimethylhept-4-en-2-one is sourced from PubChem (CID 87291087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).