3,7,11-trimethyltrideca-2,4-dienoyl chloride

C16H27ClO — CID 54318105

IUPAC3,7,11-trimethyltrideca-2,4-dienoyl chloride
SMILESCCC(C)CCCC(C)CC=CC(C)=CC(=O)Cl
InChIInChI=1S/C16H27ClO/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18/h7,11-14H,5-6,8-10H2,1-4H3
InChIKeySPRKPEDODPQZQI-UHFFFAOYSA-N
MW270.84 g/mol
LogP5.50
Rot. Bonds9

About 3,7,11-trimethyltrideca-2,4-dienoyl chloride

3,7,11-trimethyltrideca-2,4-dienoyl chloride (PubChem CID 54318105) has the molecular formula C16H27ClO and a molecular weight of 270.84 g/mol. Its IUPAC name is 3,7,11-trimethyltrideca-2,4-dienoyl chloride.

Molecular Properties

Compound Name3,7,11-trimethyltrideca-2,4-dienoyl chloride
PubChem CID54318105
Molecular FormulaC16H27ClO
Molecular Weight270.84 g/mol
Exact Mass270.18
IUPAC Name3,7,11-trimethyltrideca-2,4-dienoyl chloride
SMILESCCC(C)CCCC(C)CC=CC(C)=CC(=O)Cl
InChIInChI=1S/C16H27ClO/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18/h7,11-14H,5-6,8-10H2,1-4H3
InChIKeySPRKPEDODPQZQI-UHFFFAOYSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.84
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,7,11-trimethyltrideca-2,4-dienoyl chloride 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

(2E,4E)-3,7,11-trimethyltrideca-2,4-dienoyl chloride
CID 21437686
propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437687
7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 54310202
(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 21437578
(2E,4E)-3,8,13-trimethyltetradeca-2,4-dienoyl chloride
CID 21437736
potassium (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 23666617
(3E,6S,10S,14S)-2,6,10,14-tetramethylhexadeca-1,3-diene
CID 162845689
3,7,11-trimethyldodeca-2,4,11-trienethioic S-acid
CID 154094353
(2E)-3,7,11-trimethyldodeca-2,4-diene
CID 175358855
hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437505
(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 169439765
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyltrideca-2,4-dienoyl chloride?
The IUPAC name of 3,7,11-trimethyltrideca-2,4-dienoyl chloride (CID 54318105) is 3,7,11-trimethyltrideca-2,4-dienoyl chloride.
What is the SMILES notation for 3,7,11-trimethyltrideca-2,4-dienoyl chloride?
The canonical SMILES for 3,7,11-trimethyltrideca-2,4-dienoyl chloride is CCC(C)CCCC(C)CC=CC(C)=CC(=O)Cl.
What is the InChIKey of 3,7,11-trimethyltrideca-2,4-dienoyl chloride?
The InChIKey is SPRKPEDODPQZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClO/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18/h7,11-14H,5-6,8-10H2,1-4H3.
What are the key properties of 3,7,11-trimethyltrideca-2,4-dienoyl chloride?
3,7,11-trimethyltrideca-2,4-dienoyl chloride has a molecular weight of 270.84 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyltrideca-2,4-dienoyl chloride is sourced from PubChem (CID 54318105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).