heptylbenzene

C13H19- — CID 91456779

IUPACheptylbenzene
SMILES[CH2-]CCCCCCc1ccccc1
InChIInChI=1S/C13H19/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1-5,7,10H2/q-1
InChIKeyAAIQKQBOJDIRDK-UHFFFAOYSA-N
MW175.29 g/mol
LogP4.01
Rot. Bonds6

About heptylbenzene

heptylbenzene (PubChem CID 91456779) has the molecular formula C13H19- and a molecular weight of 175.29 g/mol. Its IUPAC name is heptylbenzene.

Molecular Properties

Compound Nameheptylbenzene
PubChem CID91456779
Molecular FormulaC13H19-
Molecular Weight175.29 g/mol
Exact Mass175.15
IUPAC Nameheptylbenzene
SMILES[CH2-]CCCCCCc1ccccc1
InChIInChI=1S/C13H19/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1-5,7,10H2/q-1
InChIKeyAAIQKQBOJDIRDK-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

pentylbenzene
CID 91255123
butylbenzene
CID 91440396
zinc butylbenzene
CID 563257
4-phenylbutylbenzene
CID 141301927
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
CID 59758261
CID 59758261
1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
pentadecane;pentadecylbenzene
CID 174970881
7-iodoheptylbenzene
CID 14529673
13-phenyltridecan-1-amine
CID 19801439

Frequently Asked Questions

What is the IUPAC name of heptylbenzene?
The IUPAC name of heptylbenzene (CID 91456779) is heptylbenzene.
What is the SMILES notation for heptylbenzene?
The canonical SMILES for heptylbenzene is [CH2-]CCCCCCc1ccccc1.
What is the InChIKey of heptylbenzene?
The InChIKey is AAIQKQBOJDIRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1-5,7,10H2/q-1.
What are the key properties of heptylbenzene?
heptylbenzene has a molecular weight of 175.29 g/mol, XLogP of 4.01, 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 91456779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).