1-(1-chloroheptyl)-4-methylbenzene

C14H21Cl — CID 114753474

IUPAC1-(1-chloroheptyl)-4-methylbenzene
SMILESCCCCCCC(Cl)c1ccc(C)cc1
InChIInChI=1S/C14H21Cl/c1-3-4-5-6-7-14(15)13-10-8-12(2)9-11-13/h8-11,14H,3-7H2,1-2H3
InChIKeyPQMLEKKAHBYOJR-UHFFFAOYSA-N
MW224.78 g/mol
LogP5.25
Rot. Bonds6

About 1-(1-chloroheptyl)-4-methylbenzene

1-(1-chloroheptyl)-4-methylbenzene (PubChem CID 114753474) has the molecular formula C14H21Cl and a molecular weight of 224.78 g/mol. Its IUPAC name is 1-(1-chloroheptyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-chloroheptyl)-4-methylbenzene
PubChem CID114753474
Molecular FormulaC14H21Cl
Molecular Weight224.78 g/mol
Exact Mass224.13
IUPAC Name1-(1-chloroheptyl)-4-methylbenzene
SMILESCCCCCCC(Cl)c1ccc(C)cc1
InChIInChI=1S/C14H21Cl/c1-3-4-5-6-7-14(15)13-10-8-12(2)9-11-13/h8-11,14H,3-7H2,1-2H3
InChIKeyPQMLEKKAHBYOJR-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.78
LogP ≤ 55.25
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-chlorooctyl)-4-propan-2-ylbenzene
CID 55199303
1-(1,5-dichloropentyl)-4-methylbenzene
CID 54532884
1-(1-chloroheptyl)-4-propylbenzene
CID 114753506
4-chloro-4-(4-methylphenyl)butan-1-ol
CID 82366948
1-methyl-4-undecan-6-ylbenzene
CID 54207407
1-(1-bromooctyl)-4-methylbenzene
CID 63437569
1-(1-chloropentyl)-4-phenylbenzene
CID 63429246
1-chloro-4-[4-(1-chloropentyl)phenyl]benzene
CID 22760341
1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene
CID 66258041
(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol
CID 15778520
1-(1-chloro-4-methylpentyl)-4-methylbenzene
CID 63428910

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroheptyl)-4-methylbenzene?
The IUPAC name of 1-(1-chloroheptyl)-4-methylbenzene (CID 114753474) is 1-(1-chloroheptyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-chloroheptyl)-4-methylbenzene?
The canonical SMILES for 1-(1-chloroheptyl)-4-methylbenzene is CCCCCCC(Cl)c1ccc(C)cc1.
What is the InChIKey of 1-(1-chloroheptyl)-4-methylbenzene?
The InChIKey is PQMLEKKAHBYOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-3-4-5-6-7-14(15)13-10-8-12(2)9-11-13/h8-11,14H,3-7H2,1-2H3.
What are the key properties of 1-(1-chloroheptyl)-4-methylbenzene?
1-(1-chloroheptyl)-4-methylbenzene has a molecular weight of 224.78 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroheptyl)-4-methylbenzene is sourced from PubChem (CID 114753474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).