4-methyldeca-1,3-diene-5,6-dione

C11H16O2 — CID 91542412

IUPAC4-methyldeca-1,3-diene-5,6-dione
SMILESC=CC=C(C)C(=O)C(=O)CCCC
InChIInChI=1S/C11H16O2/c1-4-6-8-10(12)11(13)9(3)7-5-2/h5,7H,2,4,6,8H2,1,3H3
InChIKeyVFHIBNNNUSZAKJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.45
Rot. Bonds6

About 4-methyldeca-1,3-diene-5,6-dione

4-methyldeca-1,3-diene-5,6-dione (PubChem CID 91542412) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-methyldeca-1,3-diene-5,6-dione.

Molecular Properties

Compound Name4-methyldeca-1,3-diene-5,6-dione
PubChem CID91542412
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-methyldeca-1,3-diene-5,6-dione
SMILESC=CC=C(C)C(=O)C(=O)CCCC
InChIInChI=1S/C11H16O2/c1-4-6-8-10(12)11(13)9(3)7-5-2/h5,7H,2,4,6,8H2,1,3H3
InChIKeyVFHIBNNNUSZAKJ-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(2Z)-penta-2,4-dien-2-yl]pentanamide
CID 134525821
(3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one
CID 102526207
methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate
CID 143103272
2-methyl-1-(methylamino)hept-1-en-3-one
CID 71321613
4-methylnona-1,3-diene
CID 71327710
1-silyloctane-1,2,3,4-tetrone
CID 175450764
1,1,1-tribromoheptane-2,3-dione
CID 150583251
butane;(2E)-N,2-dimethylpenta-2,4-dienamide
CID 143504833
ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123
(E)-3-methyldodec-2-en-4-one
CID 102121544
non-1-ene-3,4-dione
CID 57016936
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
CID 88512756

Frequently Asked Questions

What is the IUPAC name of 4-methyldeca-1,3-diene-5,6-dione?
The IUPAC name of 4-methyldeca-1,3-diene-5,6-dione (CID 91542412) is 4-methyldeca-1,3-diene-5,6-dione.
What is the SMILES notation for 4-methyldeca-1,3-diene-5,6-dione?
The canonical SMILES for 4-methyldeca-1,3-diene-5,6-dione is C=CC=C(C)C(=O)C(=O)CCCC.
What is the InChIKey of 4-methyldeca-1,3-diene-5,6-dione?
The InChIKey is VFHIBNNNUSZAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-6-8-10(12)11(13)9(3)7-5-2/h5,7H,2,4,6,8H2,1,3H3.
What are the key properties of 4-methyldeca-1,3-diene-5,6-dione?
4-methyldeca-1,3-diene-5,6-dione has a molecular weight of 180.25 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyldeca-1,3-diene-5,6-dione is sourced from PubChem (CID 91542412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).