methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate

C22H32O3 — CID 12003354

IUPACmethyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate
SMILESC=CCCCCCCCCC(=O)C(CC)(C(=O)OC)c1ccccc1
InChIInChI=1S/C22H32O3/c1-4-6-7-8-9-10-11-15-18-20(23)22(5-2,21(24)25-3)19-16-13-12-14-17-19/h4,12-14,16-17H,1,5-11,15,18H2,2-3H3
InChIKeyKBTMZWIEAADWRC-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.38
Rot. Bonds13

About methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate

methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate (PubChem CID 12003354) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate
PubChem CID12003354
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Namemethyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate
SMILESC=CCCCCCCCCC(=O)C(CC)(C(=O)OC)c1ccccc1
InChIInChI=1S/C22H32O3/c1-4-6-7-8-9-10-11-15-18-20(23)22(5-2,21(24)25-3)19-16-13-12-14-17-19/h4,12-14,16-17H,1,5-11,15,18H2,2-3H3
InChIKeyKBTMZWIEAADWRC-UHFFFAOYSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 562613
methyl 2-amino-2-(4-fluorophenyl)non-8-enoate
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bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
2-methoxycarbonyl-2-methylnon-8-enoic acid
CID 107010769
N-(2-phenylethyl)undec-10-enamide
CID 3930064
methyl (2S)-2-phenyl-2-prop-2-enoxypent-4-enoate
CID 101079952
1-(2-methoxyphenyl)hept-6-en-1-one
CID 159355856
undec-10-enoyl benzenecarboperoxoate
CID 14098196
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate?
The IUPAC name of methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate (CID 12003354) is methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate.
What is the SMILES notation for methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate?
The canonical SMILES for methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate is C=CCCCCCCCCC(=O)C(CC)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate?
The InChIKey is KBTMZWIEAADWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-4-6-7-8-9-10-11-15-18-20(23)22(5-2,21(24)25-3)19-16-13-12-14-17-19/h4,12-14,16-17H,1,5-11,15,18H2,2-3H3.
What are the key properties of methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate?
methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate has a molecular weight of 344.50 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3-oxo-2-phenyltridec-12-enoate is sourced from PubChem (CID 12003354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).