1-butyl-2-prop-2-enylbenzene

C13H18 — CID 18786435

IUPAC1-butyl-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1CCCC
InChIInChI=1S/C13H18/c1-3-5-9-13-11-7-6-10-12(13)8-4-2/h4,6-7,10-11H,2-3,5,8-9H2,1H3
InChIKeyWXALFHUUDVOMNQ-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.76
Rot. Bonds5

About 1-butyl-2-prop-2-enylbenzene

1-butyl-2-prop-2-enylbenzene (PubChem CID 18786435) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1-butyl-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-butyl-2-prop-2-enylbenzene
PubChem CID18786435
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name1-butyl-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1CCCC
InChIInChI=1S/C13H18/c1-3-5-9-13-11-7-6-10-12(13)8-4-2/h4,6-7,10-11H,2-3,5,8-9H2,1H3
InChIKeyWXALFHUUDVOMNQ-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enyl-2-propylbenzene
CID 12585186
CID 159940559
CID 159940559
2-butyl-1-methyl-3-prop-2-enylbenzene
CID 173148760
1-butyl-2-(2-methylidenebut-3-enyl)benzene
CID 140596675
3-butyl-4-prop-2-enylthiophene
CID 139649678
1-hex-5-enyl-2-propylbenzene
CID 18786540
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-pentylsulfanyl-2-prop-2-enylbenzene
CID 91658124

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-prop-2-enylbenzene?
The IUPAC name of 1-butyl-2-prop-2-enylbenzene (CID 18786435) is 1-butyl-2-prop-2-enylbenzene.
What is the SMILES notation for 1-butyl-2-prop-2-enylbenzene?
The canonical SMILES for 1-butyl-2-prop-2-enylbenzene is C=CCc1ccccc1CCCC.
What is the InChIKey of 1-butyl-2-prop-2-enylbenzene?
The InChIKey is WXALFHUUDVOMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-3-5-9-13-11-7-6-10-12(13)8-4-2/h4,6-7,10-11H,2-3,5,8-9H2,1H3.
What are the key properties of 1-butyl-2-prop-2-enylbenzene?
1-butyl-2-prop-2-enylbenzene has a molecular weight of 174.29 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-prop-2-enylbenzene is sourced from PubChem (CID 18786435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).