1,1,1-trichlorooctacos-11-ene

C28H53Cl3 — CID 151485683

IUPAC1,1,1-trichlorooctacos-11-ene
SMILESCCCCCCCCCCCCCCCCC=CCCCCCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C28H53Cl3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29,30)31/h17-18H,2-16,19-27H2,1H3
InChIKeyPNKCDFIRVVKXPK-UHFFFAOYSA-N
MW496.09 g/mol
LogP12.30
Rot. Bonds24

About 1,1,1-trichlorooctacos-11-ene

1,1,1-trichlorooctacos-11-ene (PubChem CID 151485683) has the molecular formula C28H53Cl3 and a molecular weight of 496.09 g/mol. Its IUPAC name is 1,1,1-trichlorooctacos-11-ene.

Molecular Properties

Compound Name1,1,1-trichlorooctacos-11-ene
PubChem CID151485683
Molecular FormulaC28H53Cl3
Molecular Weight496.09 g/mol
Exact Mass494.32
IUPAC Name1,1,1-trichlorooctacos-11-ene
SMILESCCCCCCCCCCCCCCCCC=CCCCCCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C28H53Cl3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29,30)31/h17-18H,2-16,19-27H2,1H3
InChIKeyPNKCDFIRVVKXPK-UHFFFAOYSA-N
XLogP12.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.09
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1-trichlorooctacos-11-ene 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

1,1,1-trichlorononane
CID 6420387
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
(24Z)-hexatriaconta-9,24-diene
CID 173127472

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichlorooctacos-11-ene?
The IUPAC name of 1,1,1-trichlorooctacos-11-ene (CID 151485683) is 1,1,1-trichlorooctacos-11-ene.
What is the SMILES notation for 1,1,1-trichlorooctacos-11-ene?
The canonical SMILES for 1,1,1-trichlorooctacos-11-ene is CCCCCCCCCCCCCCCCC=CCCCCCCCCCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichlorooctacos-11-ene?
The InChIKey is PNKCDFIRVVKXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53Cl3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29,30)31/h17-18H,2-16,19-27H2,1H3.
What are the key properties of 1,1,1-trichlorooctacos-11-ene?
1,1,1-trichlorooctacos-11-ene has a molecular weight of 496.09 g/mol, XLogP of 12.30, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichlorooctacos-11-ene is sourced from PubChem (CID 151485683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).