4-(4-hexylphenyl)but-3-en-2-one

C16H22O — CID 54408874

IUPAC4-(4-hexylphenyl)but-3-en-2-one
SMILESCCCCCCc1ccc(C=CC(C)=O)cc1
InChIInChI=1S/C16H22O/c1-3-4-5-6-7-15-10-12-16(13-11-15)9-8-14(2)17/h8-13H,3-7H2,1-2H3
InChIKeyVSRQRGDEZLFGLX-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.41
Rot. Bonds7

About 4-(4-hexylphenyl)but-3-en-2-one

4-(4-hexylphenyl)but-3-en-2-one (PubChem CID 54408874) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 4-(4-hexylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-hexylphenyl)but-3-en-2-one
PubChem CID54408874
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name4-(4-hexylphenyl)but-3-en-2-one
SMILESCCCCCCc1ccc(C=CC(C)=O)cc1
InChIInChI=1S/C16H22O/c1-3-4-5-6-7-15-10-12-16(13-11-15)9-8-14(2)17/h8-13H,3-7H2,1-2H3
InChIKeyVSRQRGDEZLFGLX-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
3-[(4-octylphenyl)methylidene]pentane-2,4-dione
CID 19104285

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylphenyl)but-3-en-2-one?
The IUPAC name of 4-(4-hexylphenyl)but-3-en-2-one (CID 54408874) is 4-(4-hexylphenyl)but-3-en-2-one.
What is the SMILES notation for 4-(4-hexylphenyl)but-3-en-2-one?
The canonical SMILES for 4-(4-hexylphenyl)but-3-en-2-one is CCCCCCc1ccc(C=CC(C)=O)cc1.
What is the InChIKey of 4-(4-hexylphenyl)but-3-en-2-one?
The InChIKey is VSRQRGDEZLFGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-3-4-5-6-7-15-10-12-16(13-11-15)9-8-14(2)17/h8-13H,3-7H2,1-2H3.
What are the key properties of 4-(4-hexylphenyl)but-3-en-2-one?
4-(4-hexylphenyl)but-3-en-2-one has a molecular weight of 230.35 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylphenyl)but-3-en-2-one is sourced from PubChem (CID 54408874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).