1-(1-chloroundecan-2-yl)-3-methylbenzene

C18H29Cl — CID 79416854

IUPAC1-(1-chloroundecan-2-yl)-3-methylbenzene
SMILESCCCCCCCCCC(CCl)c1cccc(C)c1
InChIInChI=1S/C18H29Cl/c1-3-4-5-6-7-8-9-12-18(15-19)17-13-10-11-16(2)14-17/h10-11,13-14,18H,3-9,12,15H2,1-2H3
InChIKeyFZTNDQOFJPSOJY-UHFFFAOYSA-N
MW280.88 g/mol
LogP6.46
Rot. Bonds10

About 1-(1-chloroundecan-2-yl)-3-methylbenzene

1-(1-chloroundecan-2-yl)-3-methylbenzene (PubChem CID 79416854) has the molecular formula C18H29Cl and a molecular weight of 280.88 g/mol. Its IUPAC name is 1-(1-chloroundecan-2-yl)-3-methylbenzene.

Molecular Properties

Compound Name1-(1-chloroundecan-2-yl)-3-methylbenzene
PubChem CID79416854
Molecular FormulaC18H29Cl
Molecular Weight280.88 g/mol
Exact Mass280.20
IUPAC Name1-(1-chloroundecan-2-yl)-3-methylbenzene
SMILESCCCCCCCCCC(CCl)c1cccc(C)c1
InChIInChI=1S/C18H29Cl/c1-3-4-5-6-7-8-9-12-18(15-19)17-13-10-11-16(2)14-17/h10-11,13-14,18H,3-9,12,15H2,1-2H3
InChIKeyFZTNDQOFJPSOJY-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.88
LogP ≤ 56.46
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-(1-chloropentan-2-yl)-3-methylbenzene
CID 79417033
2-(3-methylphenyl)undecan-1-ol
CID 79417930
1-chlorooctan-2-ylbenzene
CID 66033446
2-(3-methylphenyl)-N-propyloctan-1-amine
CID 79416667
1-(3-methylphenyl)decan-1-ol
CID 63411280
N-methyl-1-(3-methylphenyl)decan-1-amine
CID 55186614
1-[1-(disulfanyl)hexyl]-3-methylbenzene
CID 166830915
1-(1-chlorohexan-2-yl)-4-methylbenzene
CID 79436846
1-(1-chlorododecan-2-yl)-4-fluorobenzene
CID 79437415
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
1-(1-chlorooctan-2-yl)-2-methylbenzene
CID 79419086
icosan-10-ylbenzene
CID 54351357

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroundecan-2-yl)-3-methylbenzene?
The IUPAC name of 1-(1-chloroundecan-2-yl)-3-methylbenzene (CID 79416854) is 1-(1-chloroundecan-2-yl)-3-methylbenzene.
What is the SMILES notation for 1-(1-chloroundecan-2-yl)-3-methylbenzene?
The canonical SMILES for 1-(1-chloroundecan-2-yl)-3-methylbenzene is CCCCCCCCCC(CCl)c1cccc(C)c1.
What is the InChIKey of 1-(1-chloroundecan-2-yl)-3-methylbenzene?
The InChIKey is FZTNDQOFJPSOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl/c1-3-4-5-6-7-8-9-12-18(15-19)17-13-10-11-16(2)14-17/h10-11,13-14,18H,3-9,12,15H2,1-2H3.
What are the key properties of 1-(1-chloroundecan-2-yl)-3-methylbenzene?
1-(1-chloroundecan-2-yl)-3-methylbenzene has a molecular weight of 280.88 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroundecan-2-yl)-3-methylbenzene is sourced from PubChem (CID 79416854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).