2-methylheptylbenzene;2-methyloctylbenzene

C29H46 — CID 174049605

IUPAC2-methylheptylbenzene;2-methyloctylbenzene
SMILESCCCCCC(C)Cc1ccccc1.CCCCCCC(C)Cc1ccccc1
InChIInChI=1S/C15H24.C14H22/c1-3-4-5-7-10-14(2)13-15-11-8-6-9-12-15;1-3-4-6-9-13(2)12-14-10-7-5-8-11-14/h6,8-9,11-12,14H,3-5,7,10,13H2,1-2H3;5,7-8,10-11,13H,3-4,6,9,12H2,1-2H3
InChIKeyIWWLMELSPRVGED-UHFFFAOYSA-N
MW394.69 g/mol
LogP9.28
Rot. Bonds13

About 2-methylheptylbenzene;2-methyloctylbenzene

2-methylheptylbenzene;2-methyloctylbenzene (PubChem CID 174049605) has the molecular formula C29H46 and a molecular weight of 394.69 g/mol. Its IUPAC name is 2-methylheptylbenzene;2-methyloctylbenzene.

Molecular Properties

Compound Name2-methylheptylbenzene;2-methyloctylbenzene
PubChem CID174049605
Molecular FormulaC29H46
Molecular Weight394.69 g/mol
Exact Mass394.36
IUPAC Name2-methylheptylbenzene;2-methyloctylbenzene
SMILESCCCCCC(C)Cc1ccccc1.CCCCCCC(C)Cc1ccccc1
InChIInChI=1S/C15H24.C14H22/c1-3-4-5-7-10-14(2)13-15-11-8-6-9-12-15;1-3-4-6-9-13(2)12-14-10-7-5-8-11-14/h6,8-9,11-12,14H,3-5,7,10,13H2,1-2H3;5,7-8,10-11,13H,3-4,6,9,12H2,1-2H3
InChIKeyIWWLMELSPRVGED-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 59.28
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

hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
ethane;2-methylheptylbenzene
CID 142204161
2,6,6-trimethylnonadecylbenzene
CID 57171875
2-benzyltetradecylbenzene
CID 22920205
N,N-dimethyl-1-phenyltricosan-2-amine
CID 18949477
2-bromotridecylbenzene
CID 65427778
dichloro(1-phenylpentadecan-2-yl)silane
CID 173437721
dichloro(1-phenyltridecan-2-yl)silane
CID 173437797
benzyl-dimethyl-pentadecylphosphanium
CID 157445205
1-phenylundecan-2-ylbenzene
CID 22919994
1-phenyltridecan-2-ylbenzene
CID 22919631
2-methyl-1-phenyltetradecan-3-ol;hydrate
CID 173347610

Frequently Asked Questions

What is the IUPAC name of 2-methylheptylbenzene;2-methyloctylbenzene?
The IUPAC name of 2-methylheptylbenzene;2-methyloctylbenzene (CID 174049605) is 2-methylheptylbenzene;2-methyloctylbenzene.
What is the SMILES notation for 2-methylheptylbenzene;2-methyloctylbenzene?
The canonical SMILES for 2-methylheptylbenzene;2-methyloctylbenzene is CCCCCC(C)Cc1ccccc1.CCCCCCC(C)Cc1ccccc1.
What is the InChIKey of 2-methylheptylbenzene;2-methyloctylbenzene?
The InChIKey is IWWLMELSPRVGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C14H22/c1-3-4-5-7-10-14(2)13-15-11-8-6-9-12-15;1-3-4-6-9-13(2)12-14-10-7-5-8-11-14/h6,8-9,11-12,14H,3-5,7,10,13H2,1-2H3;5,7-8,10-11,13H,3-4,6,9,12H2,1-2H3.
What are the key properties of 2-methylheptylbenzene;2-methyloctylbenzene?
2-methylheptylbenzene;2-methyloctylbenzene has a molecular weight of 394.69 g/mol, XLogP of 9.28, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptylbenzene;2-methyloctylbenzene is sourced from PubChem (CID 174049605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).