5,5-dimethylhept-1-en-4-one

C9H16O — CID 58805574

IUPAC5,5-dimethylhept-1-en-4-one
SMILESC=CCC(=O)C(C)(C)CC
InChIInChI=1S/C9H16O/c1-5-7-8(10)9(3,4)6-2/h5H,1,6-7H2,2-4H3
InChIKeyOERKWXPBACPITJ-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds4

About 5,5-dimethylhept-1-en-4-one

5,5-dimethylhept-1-en-4-one (PubChem CID 58805574) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 5,5-dimethylhept-1-en-4-one.

Molecular Properties

Compound Name5,5-dimethylhept-1-en-4-one
PubChem CID58805574
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name5,5-dimethylhept-1-en-4-one
SMILESC=CCC(=O)C(C)(C)CC
InChIInChI=1S/C9H16O/c1-5-7-8(10)9(3,4)6-2/h5H,1,6-7H2,2-4H3
InChIKeyOERKWXPBACPITJ-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

5-(aminomethyl)-5-methylhept-1-en-4-one
CID 116610754
5-ethoxy-5-methylhept-1-en-4-one
CID 116746804
5-(aminomethyl)-5-ethylhept-1-en-4-one
CID 116603694
5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one
CID 79069168
6-amino-5,5,6-trimethylhept-1-en-4-one
CID 116573507
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
3,3,5,5-tetramethylheptan-4-one
CID 18520351
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622
carbanide;2,2-dimethylbutanoic acid;vanadium
CID 58461761
(213C)pent-4-en-2-one
CID 173180315
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
(E)-3,8,8-trimethyldec-2-ene-4,7-dione
CID 129132648

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhept-1-en-4-one?
The IUPAC name of 5,5-dimethylhept-1-en-4-one (CID 58805574) is 5,5-dimethylhept-1-en-4-one.
What is the SMILES notation for 5,5-dimethylhept-1-en-4-one?
The canonical SMILES for 5,5-dimethylhept-1-en-4-one is C=CCC(=O)C(C)(C)CC.
What is the InChIKey of 5,5-dimethylhept-1-en-4-one?
The InChIKey is OERKWXPBACPITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-5-7-8(10)9(3,4)6-2/h5H,1,6-7H2,2-4H3.
What are the key properties of 5,5-dimethylhept-1-en-4-one?
5,5-dimethylhept-1-en-4-one has a molecular weight of 140.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhept-1-en-4-one is sourced from PubChem (CID 58805574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).