1-(1-chlorooctyl)-4-propan-2-ylbenzene

C17H27Cl — CID 55199303

IUPAC1-(1-chlorooctyl)-4-propan-2-ylbenzene
SMILESCCCCCCCC(Cl)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27Cl/c1-4-5-6-7-8-9-17(18)16-12-10-15(11-13-16)14(2)3/h10-14,17H,4-9H2,1-3H3
InChIKeyIVUOQODBXMYTMM-UHFFFAOYSA-N
MW266.86 g/mol
LogP6.45
Rot. Bonds8

About 1-(1-chlorooctyl)-4-propan-2-ylbenzene

1-(1-chlorooctyl)-4-propan-2-ylbenzene (PubChem CID 55199303) has the molecular formula C17H27Cl and a molecular weight of 266.86 g/mol. Its IUPAC name is 1-(1-chlorooctyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(1-chlorooctyl)-4-propan-2-ylbenzene
PubChem CID55199303
Molecular FormulaC17H27Cl
Molecular Weight266.86 g/mol
Exact Mass266.18
IUPAC Name1-(1-chlorooctyl)-4-propan-2-ylbenzene
SMILESCCCCCCCC(Cl)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27Cl/c1-4-5-6-7-8-9-17(18)16-12-10-15(11-13-16)14(2)3/h10-14,17H,4-9H2,1-3H3
InChIKeyIVUOQODBXMYTMM-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.86
LogP ≤ 56.45
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'}

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Related Compounds

1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
1-(1-chloroheptyl)-4-methylbenzene
CID 114753474
1-(1-chloroheptyl)-4-propylbenzene
CID 114753506
1-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
1-chloro-4-[4-(1-chloropentyl)phenyl]benzene
CID 22760341
1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene
CID 66258041
4-(1-chlorohexyl)-1,2-diethylbenzene
CID 115482830
1-(1-chloropentyl)-4-phenylbenzene
CID 63429246
2-bromo-4-(1-chloroheptyl)-1-fluorobenzene
CID 114753675
2-chloro-4-(1-chlorohexyl)-1-methoxybenzene
CID 63431280
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
(1-chloro-7-methyloctyl)benzene
CID 83169221

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorooctyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(1-chlorooctyl)-4-propan-2-ylbenzene (CID 55199303) is 1-(1-chlorooctyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(1-chlorooctyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(1-chlorooctyl)-4-propan-2-ylbenzene is CCCCCCCC(Cl)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-(1-chlorooctyl)-4-propan-2-ylbenzene?
The InChIKey is IVUOQODBXMYTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl/c1-4-5-6-7-8-9-17(18)16-12-10-15(11-13-16)14(2)3/h10-14,17H,4-9H2,1-3H3.
What are the key properties of 1-(1-chlorooctyl)-4-propan-2-ylbenzene?
1-(1-chlorooctyl)-4-propan-2-ylbenzene has a molecular weight of 266.86 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorooctyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 55199303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).