2,2-dimethyldeca-4,5-dien-3-one

C12H20O — CID 121007904

IUPAC2,2-dimethyldeca-4,5-dien-3-one
SMILESCCCCC=C=CC(=O)C(C)(C)C
InChIInChI=1S/C12H20O/c1-5-6-7-8-9-10-11(13)12(2,3)4/h8,10H,5-7H2,1-4H3
InChIKeyQTFVLWBNGRJRRH-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.50
Rot. Bonds4

About 2,2-dimethyldeca-4,5-dien-3-one

2,2-dimethyldeca-4,5-dien-3-one (PubChem CID 121007904) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2,2-dimethyldeca-4,5-dien-3-one.

Molecular Properties

Compound Name2,2-dimethyldeca-4,5-dien-3-one
PubChem CID121007904
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2,2-dimethyldeca-4,5-dien-3-one
SMILESCCCCC=C=CC(=O)C(C)(C)C
InChIInChI=1S/C12H20O/c1-5-6-7-8-9-10-11(13)12(2,3)4/h8,10H,5-7H2,1-4H3
InChIKeyQTFVLWBNGRJRRH-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 134994881
N-benzylocta-2,3-dienamide
CID 10998784
pentacosa-12,13-diene
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dimethyl 2-octa-2,3-dienylpropanedioate
CID 11299441
2-aminooctadeca-1,3,4-trien-1-ol
CID 176527482
(E)-2,2,4-trimethylnon-4-en-3-one
CID 24828917
(Z)-2,2-dimethyloct-4-en-3-one
CID 131248601
tetradeca-1,2-dienyl acetate
CID 145409573
undeca-3,4-diene-2,10-dione
CID 538547
(6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one
CID 162616900

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyldeca-4,5-dien-3-one?
The IUPAC name of 2,2-dimethyldeca-4,5-dien-3-one (CID 121007904) is 2,2-dimethyldeca-4,5-dien-3-one.
What is the SMILES notation for 2,2-dimethyldeca-4,5-dien-3-one?
The canonical SMILES for 2,2-dimethyldeca-4,5-dien-3-one is CCCCC=C=CC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyldeca-4,5-dien-3-one?
The InChIKey is QTFVLWBNGRJRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-6-7-8-9-10-11(13)12(2,3)4/h8,10H,5-7H2,1-4H3.
What are the key properties of 2,2-dimethyldeca-4,5-dien-3-one?
2,2-dimethyldeca-4,5-dien-3-one has a molecular weight of 180.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyldeca-4,5-dien-3-one is sourced from PubChem (CID 121007904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).