3,4-dimethyltrideca-4,6-dien-2-one

C15H26O — CID 90948923

IUPAC3,4-dimethyltrideca-4,6-dien-2-one
SMILESCCCCCCC=CC=C(C)C(C)C(C)=O
InChIInChI=1S/C15H26O/c1-5-6-7-8-9-10-11-12-13(2)14(3)15(4)16/h10-12,14H,5-9H2,1-4H3
InChIKeySBMOQWADHZBQAC-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.68
Rot. Bonds8

About 3,4-dimethyltrideca-4,6-dien-2-one

3,4-dimethyltrideca-4,6-dien-2-one (PubChem CID 90948923) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 3,4-dimethyltrideca-4,6-dien-2-one.

Molecular Properties

Compound Name3,4-dimethyltrideca-4,6-dien-2-one
PubChem CID90948923
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name3,4-dimethyltrideca-4,6-dien-2-one
SMILESCCCCCCC=CC=C(C)C(C)C(C)=O
InChIInChI=1S/C15H26O/c1-5-6-7-8-9-10-11-12-13(2)14(3)15(4)16/h10-12,14H,5-9H2,1-4H3
InChIKeySBMOQWADHZBQAC-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-methylpentadeca-2,4-dienamide
CID 169003282
(2E,4E)-2-methylheptacosa-2,4-dienamide
CID 169003266
2-methyldodeca-2,4-dienamide
CID 168877598
2-methylpentadeca-2,4-dienamide
CID 168877600
2-methyltrideca-2,4-dienamide
CID 154353968
2-(2-methylpropyl)icosa-2,4-dienamide
CID 170984165
(9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide
CID 158414740
acetic acid;(E)-tetradec-7-ene
CID 174697247
pentadeca-2,4-dienoic acid
CID 54493784
nonadeca-9,11-dien-2-one
CID 76564066
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyltrideca-4,6-dien-2-one?
The IUPAC name of 3,4-dimethyltrideca-4,6-dien-2-one (CID 90948923) is 3,4-dimethyltrideca-4,6-dien-2-one.
What is the SMILES notation for 3,4-dimethyltrideca-4,6-dien-2-one?
The canonical SMILES for 3,4-dimethyltrideca-4,6-dien-2-one is CCCCCCC=CC=C(C)C(C)C(C)=O.
What is the InChIKey of 3,4-dimethyltrideca-4,6-dien-2-one?
The InChIKey is SBMOQWADHZBQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-5-6-7-8-9-10-11-12-13(2)14(3)15(4)16/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 3,4-dimethyltrideca-4,6-dien-2-one?
3,4-dimethyltrideca-4,6-dien-2-one has a molecular weight of 222.37 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyltrideca-4,6-dien-2-one is sourced from PubChem (CID 90948923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).