butylbenzene

C10H13- — CID 91440396

IUPACbutylbenzene
SMILES[CH2-]CCCc1ccccc1
InChIInChI=1S/C10H13/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,1-3,7H2/q-1
InChIKeyJJMICQJDMDCBRW-UHFFFAOYSA-N
MW133.21 g/mol
LogP2.84
Rot. Bonds3

About butylbenzene

butylbenzene (PubChem CID 91440396) has the molecular formula C10H13- and a molecular weight of 133.21 g/mol. Its IUPAC name is butylbenzene.

Molecular Properties

Compound Namebutylbenzene
PubChem CID91440396
Molecular FormulaC10H13-
Molecular Weight133.21 g/mol
Exact Mass133.10
IUPAC Namebutylbenzene
SMILES[CH2-]CCCc1ccccc1
InChIInChI=1S/C10H13/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,1-3,7H2/q-1
InChIKeyJJMICQJDMDCBRW-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

zinc butylbenzene
CID 563257
CID 59758261
CID 59758261
pentylbenzene
CID 91255123
heptylbenzene
CID 91456779
4-phenylbutylbenzene
CID 141301927
hafnium;4-phenylbutylbenzene
CID 175889972
1,4-bis(3-phenylpropyl)benzene
CID 59467322
methane;4-phenylbutylbenzene
CID 173386802
CID 159131095
CID 159131095
benzene;2-phenylethylbenzene
CID 18982764
benzene;3-phenylpropan-1-amine
CID 174865683
hafnium;2-phenylethylbenzene
CID 173109801

Frequently Asked Questions

What is the IUPAC name of butylbenzene?
The IUPAC name of butylbenzene (CID 91440396) is butylbenzene.
What is the SMILES notation for butylbenzene?
The canonical SMILES for butylbenzene is [CH2-]CCCc1ccccc1.
What is the InChIKey of butylbenzene?
The InChIKey is JJMICQJDMDCBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,1-3,7H2/q-1.
What are the key properties of butylbenzene?
butylbenzene has a molecular weight of 133.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butylbenzene is sourced from PubChem (CID 91440396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).