ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate

C13H18O5 — CID 102123002

IUPACethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(/C(=C\OC)C(=O)OC)CCC1
InChIInChI=1S/C13H18O5/c1-4-18-13(15)10-7-5-6-9(10)11(8-16-2)12(14)17-3/h8H,4-7H2,1-3H3/b11-8+
InChIKeyWTQKHDLRFIRYOR-DHZHZOJOSA-N
MW254.28 g/mol
LogP1.73
Rot. Bonds5

About ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate

ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate (PubChem CID 102123002) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate
PubChem CID102123002
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(/C(=C\OC)C(=O)OC)CCC1
InChIInChI=1S/C13H18O5/c1-4-18-13(15)10-7-5-6-9(10)11(8-16-2)12(14)17-3/h8H,4-7H2,1-3H3/b11-8+
InChIKeyWTQKHDLRFIRYOR-DHZHZOJOSA-N
XLogP1.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Sedanonic acid lactone
CID 10932278
rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide
CID 70698063
rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide
CID 70698064
Sedanonic anhydride
CID 71514785
3-Hexyl-4-methoxy-6-pentylpyran-2-one
CID 24795380
7,11-Dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 76416383
8-Methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 77916070
(13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 162847981
(4E,6E,10E,13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 163186578
Mollislactone
CID 6441988
4-hexyl-2H-furan-5-one
CID 11030228
3-Hexyl-5-methylidenefuran-2-one
CID 12914775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate (CID 102123002) is ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate is CCOC(=O)C1=C(/C(=C\OC)C(=O)OC)CCC1.
What is the InChIKey of ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate?
The InChIKey is WTQKHDLRFIRYOR-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-18-13(15)10-7-5-6-9(10)11(8-16-2)12(14)17-3/h8H,4-7H2,1-3H3/b11-8+.
What are the key properties of ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate?
ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate is sourced from PubChem (CID 102123002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).