1-chloro-3-octylbenzene

C14H21Cl — CID 11458768

IUPAC1-chloro-3-octylbenzene
SMILESCCCCCCCCc1cccc(Cl)c1
InChIInChI=1S/C14H21Cl/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h8,10-12H,2-7,9H2,1H3
InChIKeyMQDNMYVGEYLQIW-UHFFFAOYSA-N
MW224.78 g/mol
LogP5.24
Rot. Bonds7

About 1-chloro-3-octylbenzene

1-chloro-3-octylbenzene (PubChem CID 11458768) has the molecular formula C14H21Cl and a molecular weight of 224.78 g/mol. Its IUPAC name is 1-chloro-3-octylbenzene.

Molecular Properties

Compound Name1-chloro-3-octylbenzene
PubChem CID11458768
Molecular FormulaC14H21Cl
Molecular Weight224.78 g/mol
Exact Mass224.13
IUPAC Name1-chloro-3-octylbenzene
SMILESCCCCCCCCc1cccc(Cl)c1
InChIInChI=1S/C14H21Cl/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h8,10-12H,2-7,9H2,1H3
InChIKeyMQDNMYVGEYLQIW-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.78
LogP ≤ 55.24
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

1,3-di(tetradecyl)benzene
CID 91053224
1-chloro-3-(7-methyloctyl)benzene
CID 168947295
butyl-[4-(3-chlorophenyl)butyl]phosphinic acid
CID 172814353
1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene
CID 174446614
3-docosylaniline
CID 139654071
3-octacosylphenol
CID 101292719
3-hentriacontylphenol
CID 101292722
1-iodo-3-octylbenzene
CID 134966058
N-[4-(3-chlorophenyl)butyl]propane-1-sulfonamide
CID 110601627
1-chloro-3-(3-fluoropropyl)benzene
CID 54201496
1-benzyl-3-pentadecylbenzene
CID 173121378
cadmium(2+);bis(3-hexylphenolate)
CID 101292510

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-octylbenzene?
The IUPAC name of 1-chloro-3-octylbenzene (CID 11458768) is 1-chloro-3-octylbenzene.
What is the SMILES notation for 1-chloro-3-octylbenzene?
The canonical SMILES for 1-chloro-3-octylbenzene is CCCCCCCCc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-octylbenzene?
The InChIKey is MQDNMYVGEYLQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h8,10-12H,2-7,9H2,1H3.
What are the key properties of 1-chloro-3-octylbenzene?
1-chloro-3-octylbenzene has a molecular weight of 224.78 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-octylbenzene is sourced from PubChem (CID 11458768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).