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

C14H18O2 — CID 2772143

IUPAC4-(4-butoxyphenyl)but-3-en-2-one
SMILESCCCCOc1ccc(C=CC(C)=O)cc1
InChIInChI=1S/C14H18O2/c1-3-4-11-16-14-9-7-13(8-10-14)6-5-12(2)15/h5-10H,3-4,11H2,1-2H3
InChIKeyVPZHZTBKGWXHFJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.47
Rot. Bonds6

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

4-(4-butoxyphenyl)but-3-en-2-one (PubChem CID 2772143) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-butoxyphenyl)but-3-en-2-one
PubChem CID2772143
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-(4-butoxyphenyl)but-3-en-2-one
SMILESCCCCOc1ccc(C=CC(C)=O)cc1
InChIInChI=1S/C14H18O2/c1-3-4-11-16-14-9-7-13(8-10-14)6-5-12(2)15/h5-10H,3-4,11H2,1-2H3
InChIKeyVPZHZTBKGWXHFJ-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one
CID 118112272
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)but-3-en-2-one?
The IUPAC name of 4-(4-butoxyphenyl)but-3-en-2-one (CID 2772143) is 4-(4-butoxyphenyl)but-3-en-2-one.
What is the SMILES notation for 4-(4-butoxyphenyl)but-3-en-2-one?
The canonical SMILES for 4-(4-butoxyphenyl)but-3-en-2-one is CCCCOc1ccc(C=CC(C)=O)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)but-3-en-2-one?
The InChIKey is VPZHZTBKGWXHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-11-16-14-9-7-13(8-10-14)6-5-12(2)15/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 4-(4-butoxyphenyl)but-3-en-2-one?
4-(4-butoxyphenyl)but-3-en-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 2772143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).