3-(3-methylbutylidene)pentane-2,4-dione

C10H16O2 — CID 12838642

IUPAC3-(3-methylbutylidene)pentane-2,4-dione
SMILESCC(=O)C(=CCC(C)C)C(C)=O
InChIInChI=1S/C10H16O2/c1-7(2)5-6-10(8(3)11)9(4)12/h6-7H,5H2,1-4H3
InChIKeyKQWMBSHUJHDTAG-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.14
Rot. Bonds4

About 3-(3-methylbutylidene)pentane-2,4-dione

3-(3-methylbutylidene)pentane-2,4-dione (PubChem CID 12838642) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(3-methylbutylidene)pentane-2,4-dione.

Molecular Properties

Compound Name3-(3-methylbutylidene)pentane-2,4-dione
PubChem CID12838642
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(3-methylbutylidene)pentane-2,4-dione
SMILESCC(=O)C(=CCC(C)C)C(C)=O
InChIInChI=1S/C10H16O2/c1-7(2)5-6-10(8(3)11)9(4)12/h6-7H,5H2,1-4H3
InChIKeyKQWMBSHUJHDTAG-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-(3-methylbutylidene)pentane-2,4-dione 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

bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate
CID 90311508
2-ethoxycarbonyl-5-methylhex-2-enoic acid
CID 87776954
(E)-6-methylhept-3-en-2-one
CID 5462986
methyl (Z)-5-methyl-2-(2,2,2-trichloroacetyl)hex-2-enoate
CID 14293956
(E)-2,2,3,6-tetramethylhept-3-ene
CID 13070117
methyl (Z)-2-acetamido-5-methylhex-2-enoate
CID 101077092
butan-2-one;3-methylbutanal
CID 158821469
(E)-2,5,6-trimethyloct-4-ene
CID 144800486
(Z)-2,5-dimethylhex-2-enenitrile
CID 135253424
(E)-2,5-dimethyloct-4-ene
CID 173056267
5,6,9-trimethyldeca-3,6-diene
CID 123852281
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylidene)pentane-2,4-dione?
The IUPAC name of 3-(3-methylbutylidene)pentane-2,4-dione (CID 12838642) is 3-(3-methylbutylidene)pentane-2,4-dione.
What is the SMILES notation for 3-(3-methylbutylidene)pentane-2,4-dione?
The canonical SMILES for 3-(3-methylbutylidene)pentane-2,4-dione is CC(=O)C(=CCC(C)C)C(C)=O.
What is the InChIKey of 3-(3-methylbutylidene)pentane-2,4-dione?
The InChIKey is KQWMBSHUJHDTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)5-6-10(8(3)11)9(4)12/h6-7H,5H2,1-4H3.
What are the key properties of 3-(3-methylbutylidene)pentane-2,4-dione?
3-(3-methylbutylidene)pentane-2,4-dione has a molecular weight of 168.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylidene)pentane-2,4-dione is sourced from PubChem (CID 12838642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).