1,3-bis(1-chloropentyl)benzene

C16H24Cl2 — CID 175007094

IUPAC1,3-bis(1-chloropentyl)benzene
SMILESCCCCC(Cl)c1cccc(C(Cl)CCCC)c1
InChIInChI=1S/C16H24Cl2/c1-3-5-10-15(17)13-8-7-9-14(12-13)16(18)11-6-4-2/h7-9,12,15-16H,3-6,10-11H2,1-2H3
InChIKeyGXSGMWPFUWKHFX-UHFFFAOYSA-N
MW287.27 g/mol
LogP6.63
Rot. Bonds8

About 1,3-bis(1-chloropentyl)benzene

1,3-bis(1-chloropentyl)benzene (PubChem CID 175007094) has the molecular formula C16H24Cl2 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1,3-bis(1-chloropentyl)benzene.

Molecular Properties

Compound Name1,3-bis(1-chloropentyl)benzene
PubChem CID175007094
Molecular FormulaC16H24Cl2
Molecular Weight287.27 g/mol
Exact Mass286.13
IUPAC Name1,3-bis(1-chloropentyl)benzene
SMILESCCCCC(Cl)c1cccc(C(Cl)CCCC)c1
InChIInChI=1S/C16H24Cl2/c1-3-5-10-15(17)13-8-7-9-14(12-13)16(18)11-6-4-2/h7-9,12,15-16H,3-6,10-11H2,1-2H3
InChIKeyGXSGMWPFUWKHFX-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.27
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-chloropentyl)-4-phenylbenzene
CID 63429246
3-(1-chlorobutyl)aniline
CID 70127245
1,5-bis(1-chloropentyl)anthracene
CID 175255597
4-(1-chlorohexyl)-1,2-diethylbenzene
CID 115482830
1-chloro-4-[4-(1-chloropentyl)phenyl]benzene
CID 22760341
5-(1-chloropentyl)-2,3-dihydro-1-benzofuran
CID 61086357
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
1-(1-chloroheptyl)-4-methylbenzene
CID 114753474
1-(1-chlorooctyl)-4-propan-2-ylbenzene
CID 55199303
2-bromo-4-(1-chloroheptyl)-1-fluorobenzene
CID 114753675
2-chloro-4-(1-chlorohexyl)-1-methoxybenzene
CID 63431280
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-chloropentyl)benzene?
The IUPAC name of 1,3-bis(1-chloropentyl)benzene (CID 175007094) is 1,3-bis(1-chloropentyl)benzene.
What is the SMILES notation for 1,3-bis(1-chloropentyl)benzene?
The canonical SMILES for 1,3-bis(1-chloropentyl)benzene is CCCCC(Cl)c1cccc(C(Cl)CCCC)c1.
What is the InChIKey of 1,3-bis(1-chloropentyl)benzene?
The InChIKey is GXSGMWPFUWKHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2/c1-3-5-10-15(17)13-8-7-9-14(12-13)16(18)11-6-4-2/h7-9,12,15-16H,3-6,10-11H2,1-2H3.
What are the key properties of 1,3-bis(1-chloropentyl)benzene?
1,3-bis(1-chloropentyl)benzene has a molecular weight of 287.27 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-chloropentyl)benzene is sourced from PubChem (CID 175007094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).