1-chloro-2-pentyl-3-propan-2-ylbenzene

C14H21Cl — CID 173336336

IUPAC1-chloro-2-pentyl-3-propan-2-ylbenzene
SMILESCCCCCc1c(Cl)cccc1C(C)C
InChIInChI=1S/C14H21Cl/c1-4-5-6-8-13-12(11(2)3)9-7-10-14(13)15/h7,9-11H,4-6,8H2,1-3H3
InChIKeyXOVBLCOJZIQQSA-UHFFFAOYSA-N
MW224.77 g/mol
LogP5.20
Rot. Bonds5

About 1-chloro-2-pentyl-3-propan-2-ylbenzene

1-chloro-2-pentyl-3-propan-2-ylbenzene (PubChem CID 173336336) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 1-chloro-2-pentyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-2-pentyl-3-propan-2-ylbenzene
PubChem CID173336336
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name1-chloro-2-pentyl-3-propan-2-ylbenzene
SMILESCCCCCc1c(Cl)cccc1C(C)C
InChIInChI=1S/C14H21Cl/c1-4-5-6-8-13-12(11(2)3)9-7-10-14(13)15/h7,9-11H,4-6,8H2,1-3H3
InChIKeyXOVBLCOJZIQQSA-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.77
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-pentyl-3-propan-2-ylbenzene
CID 173336481
1-fluoro-2-pentyl-3-propan-2-ylbenzene
CID 173336304
1-ethyl-2-hexyl-3-propan-2-ylbenzene
CID 141013898
3-chloro-2-heptylphenol
CID 71090054
2-butyl-1-propan-2-yl-3-propylbenzene
CID 173336292
1-chloro-3-methoxy-2-pentylbenzene
CID 173336348
1-chloro-2-hexyl-3-methoxybenzene
CID 166753940
3-chloro-2-octylphenol;2-chlorophenol
CID 90156900
2-butyl-3-chloroaniline
CID 14012386
1-(3-chloro-2-methylphenyl)decan-1-amine
CID 107102158
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
1-(2,3-dichlorophenyl)undecan-1-amine
CID 115846022

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-pentyl-3-propan-2-ylbenzene?
The IUPAC name of 1-chloro-2-pentyl-3-propan-2-ylbenzene (CID 173336336) is 1-chloro-2-pentyl-3-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-2-pentyl-3-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-2-pentyl-3-propan-2-ylbenzene is CCCCCc1c(Cl)cccc1C(C)C.
What is the InChIKey of 1-chloro-2-pentyl-3-propan-2-ylbenzene?
The InChIKey is XOVBLCOJZIQQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-4-5-6-8-13-12(11(2)3)9-7-10-14(13)15/h7,9-11H,4-6,8H2,1-3H3.
What are the key properties of 1-chloro-2-pentyl-3-propan-2-ylbenzene?
1-chloro-2-pentyl-3-propan-2-ylbenzene has a molecular weight of 224.77 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-pentyl-3-propan-2-ylbenzene is sourced from PubChem (CID 173336336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).