methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate

C13H16O4 — CID 14691563

IUPACmethyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(/C=C/C(=O)OC)CCC1
InChIInChI=1S/C13H16O4/c1-16-12(14)8-6-10-4-3-5-11(10)7-9-13(15)17-2/h6-9H,3-5H2,1-2H3/b8-6+,9-7+
InChIKeyMWEPVZFTSFDKKT-CDJQDVQCSA-N
MW236.27 g/mol
LogP1.93
Rot. Bonds4

About methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate

methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate (PubChem CID 14691563) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate
PubChem CID14691563
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(/C=C/C(=O)OC)CCC1
InChIInChI=1S/C13H16O4/c1-16-12(14)8-6-10-4-3-5-11(10)7-9-13(15)17-2/h6-9H,3-5H2,1-2H3/b8-6+,9-7+
InChIKeyMWEPVZFTSFDKKT-CDJQDVQCSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-nonenoate
CID 5368076
Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
Methyl 2,4-decadienoate, (2E,4E)-
CID 5463485
Methyl (Z)-2-nonenoate
CID 5357388
ethyl (2E,4E)-undeca-2,4-dienoate
CID 5743469
Nonenoic acid, methyl ester
CID 8136
Tricladolide D
CID 11708371
dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate
CID 122178994
2,4-Hexadecadienoic acid, methyl ester, (E,Z)-
CID 131751123
(2E,4E)-5,9-dimethyl-deca-2,4,8-trienoic acid ethyl ester
CID 6272530
Methyl (Z)-2-(cyclohex-2-en-1-ylidene)acetate
CID 13425841
Trans-2, cis-4-dodecadienoic acid, methyl ester
CID 5463193

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate (CID 14691563) is methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate is COC(=O)/C=C/C1=C(/C=C/C(=O)OC)CCC1.
What is the InChIKey of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate?
The InChIKey is MWEPVZFTSFDKKT-CDJQDVQCSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-12(14)8-6-10-4-3-5-11(10)7-9-13(15)17-2/h6-9H,3-5H2,1-2H3/b8-6+,9-7+.
What are the key properties of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate?
methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate is sourced from PubChem (CID 14691563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).