1-(2-butylheptyl)-3-methylbenzene

C18H30 — CID 91430281

IUPAC1-(2-butylheptyl)-3-methylbenzene
SMILESCCCCCC(CCCC)Cc1cccc(C)c1
InChIInChI=1S/C18H30/c1-4-6-8-12-17(11-7-5-2)15-18-13-9-10-16(3)14-18/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3
InChIKeyZZRJWLKPXHPGHG-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.92
Rot. Bonds9

About 1-(2-butylheptyl)-3-methylbenzene

1-(2-butylheptyl)-3-methylbenzene (PubChem CID 91430281) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 1-(2-butylheptyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2-butylheptyl)-3-methylbenzene
PubChem CID91430281
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name1-(2-butylheptyl)-3-methylbenzene
SMILESCCCCCC(CCCC)Cc1cccc(C)c1
InChIInChI=1S/C18H30/c1-4-6-8-12-17(11-7-5-2)15-18-13-9-10-16(3)14-18/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3
InChIKeyZZRJWLKPXHPGHG-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.92
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-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904
1-[2-(bromomethyl)octyl]-3-methylbenzene
CID 66040903
1-[2-(bromomethyl)decyl]-3-methylbenzene
CID 66043712
4-ethyl-1-(3-methylphenyl)octan-2-amine
CID 63414791
1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
CID 173180979
1-(3-methylphenyl)undecan-2-ylhydrazine
CID 105208921
1-chloro-3-[2-(chloromethyl)octyl]benzene
CID 66047919
1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
CID 66050539
1-(3-methylphenyl)nonan-3-ol
CID 105085389
2-benzyltetradecylbenzene
CID 22920205
ethane;1-methyl-3-pentylbenzene
CID 143267779
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylheptyl)-3-methylbenzene?
The IUPAC name of 1-(2-butylheptyl)-3-methylbenzene (CID 91430281) is 1-(2-butylheptyl)-3-methylbenzene.
What is the SMILES notation for 1-(2-butylheptyl)-3-methylbenzene?
The canonical SMILES for 1-(2-butylheptyl)-3-methylbenzene is CCCCCC(CCCC)Cc1cccc(C)c1.
What is the InChIKey of 1-(2-butylheptyl)-3-methylbenzene?
The InChIKey is ZZRJWLKPXHPGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-4-6-8-12-17(11-7-5-2)15-18-13-9-10-16(3)14-18/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3.
What are the key properties of 1-(2-butylheptyl)-3-methylbenzene?
1-(2-butylheptyl)-3-methylbenzene has a molecular weight of 246.44 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylheptyl)-3-methylbenzene is sourced from PubChem (CID 91430281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).