1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene

C33H57Cl — CID 90187161

IUPAC1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene
SMILESCCCCCCCCC(CCCCCCCC)=C(CCCCCCCC)c1ccccc1CCl
InChIInChI=1S/C33H57Cl/c1-4-7-10-13-16-19-24-30(25-20-17-14-11-8-5-2)32(27-21-18-15-12-9-6-3)33-28-23-22-26-31(33)29-34/h22-23,26,28H,4-21,24-25,27,29H2,1-3H3
InChIKeyRWALQBNLRNENHJ-UHFFFAOYSA-N
MW489.27 g/mol
LogP12.43
Rot. Bonds23

About 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene

1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene (PubChem CID 90187161) has the molecular formula C33H57Cl and a molecular weight of 489.27 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene
PubChem CID90187161
Molecular FormulaC33H57Cl
Molecular Weight489.27 g/mol
Exact Mass488.41
IUPAC Name1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene
SMILESCCCCCCCCC(CCCCCCCC)=C(CCCCCCCC)c1ccccc1CCl
InChIInChI=1S/C33H57Cl/c1-4-7-10-13-16-19-24-30(25-20-17-14-11-8-5-2)32(27-21-18-15-12-9-6-3)33-28-23-22-26-31(33)29-34/h22-23,26,28H,4-21,24-25,27,29H2,1-3H3
InChIKeyRWALQBNLRNENHJ-UHFFFAOYSA-N
XLogP12.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.27
LogP ≤ 512.43
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'}

Analyze 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene 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-(chloromethyl)-2-decylbenzene
CID 14385709
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
1-ethyl-2-(3-methylocta-1,3-dien-4-yl)benzene
CID 173408887
1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene
CID 101459435
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
ethane;1-methyl-2-[(E)-4-methyldodec-4-en-5-yl]benzene
CID 142516496
1-(chloromethyl)-2-ethylbenzene
CID 524243
1-(butoxymethyl)-2-(chloromethyl)benzene
CID 68968574
[(2Z)-2-decan-2-ylidenedodecyl]benzene
CID 91256023
9,10-dioctyloctadec-9-ene
CID 10814462
1-(2-chlorophenyl)decan-2-one
CID 63409482
1-(2-octadecylphenyl)butan-1-one
CID 174561443

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene?
The IUPAC name of 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene (CID 90187161) is 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene.
What is the SMILES notation for 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene?
The canonical SMILES for 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene is CCCCCCCCC(CCCCCCCC)=C(CCCCCCCC)c1ccccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene?
The InChIKey is RWALQBNLRNENHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57Cl/c1-4-7-10-13-16-19-24-30(25-20-17-14-11-8-5-2)32(27-21-18-15-12-9-6-3)33-28-23-22-26-31(33)29-34/h22-23,26,28H,4-21,24-25,27,29H2,1-3H3.
What are the key properties of 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene?
1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene has a molecular weight of 489.27 g/mol, XLogP of 12.43, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(10-octyloctadec-9-en-9-yl)benzene is sourced from PubChem (CID 90187161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).