1-[3-(1-butoxyethenyl)phenyl]ethanone

C14H18O2 — CID 86025613

IUPAC1-[3-(1-butoxyethenyl)phenyl]ethanone
SMILESC=C(OCCCC)c1cccc(C(C)=O)c1
InChIInChI=1S/C14H18O2/c1-4-5-9-16-12(3)14-8-6-7-13(10-14)11(2)15/h6-8,10H,3-5,9H2,1-2H3
InChIKeyNRDFDGPZQAUDHF-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.68
Rot. Bonds6

About 1-[3-(1-butoxyethenyl)phenyl]ethanone

1-[3-(1-butoxyethenyl)phenyl]ethanone (PubChem CID 86025613) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[3-(1-butoxyethenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1-butoxyethenyl)phenyl]ethanone
PubChem CID86025613
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-[3-(1-butoxyethenyl)phenyl]ethanone
SMILESC=C(OCCCC)c1cccc(C(C)=O)c1
InChIInChI=1S/C14H18O2/c1-4-5-9-16-12(3)14-8-6-7-13(10-14)11(2)15/h6-8,10H,3-5,9H2,1-2H3
InChIKeyNRDFDGPZQAUDHF-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 3-acetylbenzoate
CID 153251461
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
butyl 3-carbamoylbenzoate
CID 112725414
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
1-(3-henicosoxyphenyl)ethanone
CID 23127401
ethyl 3-acetylbenzoate
CID 11298463
1-(3-acetylphenyl)nonan-1-one
CID 159969230
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730802
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
(111C)butyl benzoate
CID 11994383
benzoic acid;butyl acetate
CID 67420594

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-butoxyethenyl)phenyl]ethanone?
The IUPAC name of 1-[3-(1-butoxyethenyl)phenyl]ethanone (CID 86025613) is 1-[3-(1-butoxyethenyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(1-butoxyethenyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(1-butoxyethenyl)phenyl]ethanone is C=C(OCCCC)c1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-(1-butoxyethenyl)phenyl]ethanone?
The InChIKey is NRDFDGPZQAUDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-5-9-16-12(3)14-8-6-7-13(10-14)11(2)15/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 1-[3-(1-butoxyethenyl)phenyl]ethanone?
1-[3-(1-butoxyethenyl)phenyl]ethanone has a molecular weight of 218.30 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-butoxyethenyl)phenyl]ethanone is sourced from PubChem (CID 86025613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).