2,5-dimethylhexa-1,5-dien-3-one

C8H12O — CID 20789946

IUPAC2,5-dimethylhexa-1,5-dien-3-one
SMILESC=C(C)CC(=O)C(=C)C
InChIInChI=1S/C8H12O/c1-6(2)5-8(9)7(3)4/h1,3,5H2,2,4H3
InChIKeyOVTCGEGPTDACTQ-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds3

About 2,5-dimethylhexa-1,5-dien-3-one

2,5-dimethylhexa-1,5-dien-3-one (PubChem CID 20789946) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 2,5-dimethylhexa-1,5-dien-3-one.

Molecular Properties

Compound Name2,5-dimethylhexa-1,5-dien-3-one
PubChem CID20789946
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name2,5-dimethylhexa-1,5-dien-3-one
SMILESC=C(C)CC(=O)C(=C)C
InChIInChI=1S/C8H12O/c1-6(2)5-8(9)7(3)4/h1,3,5H2,2,4H3
InChIKeyOVTCGEGPTDACTQ-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,5-dimethylhexa-1,5-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyl-2-oxobut-3-enyl)carbamic acid
CID 22435573
4-methyl-2-methylidenepent-4-enoic acid
CID 22011124
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
2-methylprop-2-enoate
CID 19005746
3-methylbut-3-enamide;molecular hydrogen
CID 153357956
benzene;bis(2-methylpent-1-en-3-one)
CID 160638485
3-methyl-N-oxobut-3-enamide
CID 89255440
5-amino-5-ethyl-2-methylhept-1-en-4-one
CID 116592784
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
CID 158562898
2-hydroxy-2,5-dimethylhex-5-en-3-one
CID 103847177
methane;1-methoxy-3-methylbut-3-en-2-one
CID 159886470
5,5-difluoro-2-methylpent-1-en-3-one
CID 20610393

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexa-1,5-dien-3-one?
The IUPAC name of 2,5-dimethylhexa-1,5-dien-3-one (CID 20789946) is 2,5-dimethylhexa-1,5-dien-3-one.
What is the SMILES notation for 2,5-dimethylhexa-1,5-dien-3-one?
The canonical SMILES for 2,5-dimethylhexa-1,5-dien-3-one is C=C(C)CC(=O)C(=C)C.
What is the InChIKey of 2,5-dimethylhexa-1,5-dien-3-one?
The InChIKey is OVTCGEGPTDACTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-6(2)5-8(9)7(3)4/h1,3,5H2,2,4H3.
What are the key properties of 2,5-dimethylhexa-1,5-dien-3-one?
2,5-dimethylhexa-1,5-dien-3-one has a molecular weight of 124.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexa-1,5-dien-3-one is sourced from PubChem (CID 20789946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).