methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate

C16H18O3 — CID 175338149

IUPACmethyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccccc1CC1C=CCC1=O
InChIInChI=1S/C16H18O3/c1-11(16(18)19-2)14-8-4-3-6-12(14)10-13-7-5-9-15(13)17/h3-8,11,13H,9-10H2,1-2H3
InChIKeyHVHSWTMKTXHRPN-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.65
Rot. Bonds4

About methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate

methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate (PubChem CID 175338149) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate
PubChem CID175338149
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccccc1CC1C=CCC1=O
InChIInChI=1S/C16H18O3/c1-11(16(18)19-2)14-8-4-3-6-12(14)10-13-7-5-9-15(13)17/h3-8,11,13H,9-10H2,1-2H3
InChIKeyHVHSWTMKTXHRPN-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
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CID 15064955
methyl 2-(2-hydroxy-3-propan-2-ylphenyl)propanoate
CID 163214418
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2R)-2-(4-methylnaphthalen-1-yl)propanoate
CID 102595202
methyl (2R)-2-[2-(diacetyloxy-λ3-iodanyl)phenyl]propanoate
CID 101445210
methyl 2-[2-[4-(2-methoxy-2-oxoethyl)thiophen-3-yl]phenyl]propanoate
CID 175118976
methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate
CID 165495757
3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid
CID 76664813
methyl 2-[2-(2-fluoropropyl)phenyl]-2-hydroxyacetate
CID 117325267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate (CID 175338149) is methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate is COC(=O)C(C)c1ccccc1CC1C=CCC1=O.
What is the InChIKey of methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate?
The InChIKey is HVHSWTMKTXHRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-11(16(18)19-2)14-8-4-3-6-12(14)10-13-7-5-9-15(13)17/h3-8,11,13H,9-10H2,1-2H3.
What are the key properties of methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate?
methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate has a molecular weight of 258.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(5-oxocyclopent-2-en-1-yl)methyl]phenyl]propanoate is sourced from PubChem (CID 175338149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).