1-methyl-2-pentylbenzene

C12H18 — CID 524553

IUPAC1-methyl-2-pentylbenzene
SMILESCCCCCc1ccccc1C
InChIInChI=1S/C12H18/c1-3-4-5-9-12-10-7-6-8-11(12)2/h6-8,10H,3-5,9H2,1-2H3
InChIKeyNQVHSBDSEAYZOO-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.73
Rot. Bonds4

About 1-methyl-2-pentylbenzene

1-methyl-2-pentylbenzene (PubChem CID 524553) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 1-methyl-2-pentylbenzene.

Molecular Properties

Compound Name1-methyl-2-pentylbenzene
PubChem CID524553
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name1-methyl-2-pentylbenzene
SMILESCCCCCc1ccccc1C
InChIInChI=1S/C12H18/c1-3-4-5-9-12-10-7-6-8-11(12)2/h6-8,10H,3-5,9H2,1-2H3
InChIKeyNQVHSBDSEAYZOO-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.73
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

sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
1-methyl-2-nonylbenzene;2H-triazole
CID 174954534
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene
CID 173103678
1,2-dihexylbenzene;hydrate
CID 172833093

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-pentylbenzene?
The IUPAC name of 1-methyl-2-pentylbenzene (CID 524553) is 1-methyl-2-pentylbenzene.
What is the SMILES notation for 1-methyl-2-pentylbenzene?
The canonical SMILES for 1-methyl-2-pentylbenzene is CCCCCc1ccccc1C.
What is the InChIKey of 1-methyl-2-pentylbenzene?
The InChIKey is NQVHSBDSEAYZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-3-4-5-9-12-10-7-6-8-11(12)2/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 1-methyl-2-pentylbenzene?
1-methyl-2-pentylbenzene has a molecular weight of 162.28 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pentylbenzene is sourced from PubChem (CID 524553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).