ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate

C15H18O3 — CID 101402562

IUPACethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccccc1CCC(C)=O
InChIInChI=1S/C15H18O3/c1-3-18-15(17)11-10-14-7-5-4-6-13(14)9-8-12(2)16/h4-7,10-11H,3,8-9H2,1-2H3/b11-10-
InChIKeyKSVUFONLXLKOAE-KHPPLWFESA-N
MW246.31 g/mol
LogP2.78
Rot. Bonds6

About ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate

ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate (PubChem CID 101402562) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
PubChem CID101402562
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccccc1CCC(C)=O
InChIInChI=1S/C15H18O3/c1-3-18-15(17)11-10-14-7-5-4-6-13(14)9-8-12(2)16/h4-7,10-11H,3,8-9H2,1-2H3/b11-10-
InChIKeyKSVUFONLXLKOAE-KHPPLWFESA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
CID 102577172
ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate
CID 24806982
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641850
ethyl 3-(2-iodophenyl)prop-2-enoate
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ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl (2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoate
CID 142405628
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 2-[2-(3-oxobutyl)phenyl]acetate
CID 101402561
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
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CID 56950643

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate (CID 101402562) is ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate is CCOC(=O)/C=C\c1ccccc1CCC(C)=O.
What is the InChIKey of ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate?
The InChIKey is KSVUFONLXLKOAE-KHPPLWFESA-N. The full InChI is InChI=1S/C15H18O3/c1-3-18-15(17)11-10-14-7-5-4-6-13(14)9-8-12(2)16/h4-7,10-11H,3,8-9H2,1-2H3/b11-10-.
What are the key properties of ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate?
ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate has a molecular weight of 246.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate is sourced from PubChem (CID 101402562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).