heptylbenzene

C13H20 — CID 14115

IUPACheptylbenzene
SMILESCCCCCCCc1ccccc1
InChIInChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
InChIKeyLBNXAWYDQUGHGX-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.20
Rot. Bonds6

About heptylbenzene

heptylbenzene (PubChem CID 14115) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is heptylbenzene.

Molecular Properties

Compound Nameheptylbenzene
PubChem CID14115
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Nameheptylbenzene
SMILESCCCCCCCc1ccccc1
InChIInChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
InChIKeyLBNXAWYDQUGHGX-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of heptylbenzene?
The IUPAC name of heptylbenzene (CID 14115) is heptylbenzene.
What is the SMILES notation for heptylbenzene?
The canonical SMILES for heptylbenzene is CCCCCCCc1ccccc1.
What is the InChIKey of heptylbenzene?
The InChIKey is LBNXAWYDQUGHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3.
What are the key properties of heptylbenzene?
heptylbenzene has a molecular weight of 176.30 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptylbenzene is sourced from PubChem (CID 14115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).