1-(2-hexylphenyl)but-3-en-1-one

C16H22O — CID 174990996

IUPAC1-(2-hexylphenyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccccc1CCCCCC
InChIInChI=1S/C16H22O/c1-3-5-6-7-11-14-12-8-9-13-15(14)16(17)10-4-2/h4,8-9,12-13H,2-3,5-7,10-11H2,1H3
InChIKeyFKYMBMHVPREVDJ-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.57
Rot. Bonds8

About 1-(2-hexylphenyl)but-3-en-1-one

1-(2-hexylphenyl)but-3-en-1-one (PubChem CID 174990996) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-(2-hexylphenyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2-hexylphenyl)but-3-en-1-one
PubChem CID174990996
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name1-(2-hexylphenyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccccc1CCCCCC
InChIInChI=1S/C16H22O/c1-3-5-6-7-11-14-12-8-9-13-15(14)16(17)10-4-2/h4,8-9,12-13H,2-3,5-7,10-11H2,1H3
InChIKeyFKYMBMHVPREVDJ-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-octadecylphenyl)butan-1-one
CID 174561443
2-octylbenzamide
CID 11148995
2-dodecylbenzenecarbothioic S-acid
CID 19748613
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-docosylbenzenecarboperoxoic acid
CID 90868590
phenyl-(2-tridecylphenyl)methanone
CID 159151783
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexylphenyl)but-3-en-1-one?
The IUPAC name of 1-(2-hexylphenyl)but-3-en-1-one (CID 174990996) is 1-(2-hexylphenyl)but-3-en-1-one.
What is the SMILES notation for 1-(2-hexylphenyl)but-3-en-1-one?
The canonical SMILES for 1-(2-hexylphenyl)but-3-en-1-one is C=CCC(=O)c1ccccc1CCCCCC.
What is the InChIKey of 1-(2-hexylphenyl)but-3-en-1-one?
The InChIKey is FKYMBMHVPREVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-3-5-6-7-11-14-12-8-9-13-15(14)16(17)10-4-2/h4,8-9,12-13H,2-3,5-7,10-11H2,1H3.
What are the key properties of 1-(2-hexylphenyl)but-3-en-1-one?
1-(2-hexylphenyl)but-3-en-1-one has a molecular weight of 230.35 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexylphenyl)but-3-en-1-one is sourced from PubChem (CID 174990996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).