ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate

C13H13ClO3 — CID 15642723

IUPACethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)C1=CC=CC=C(/C(Cl)=C/C=O)C1
InChIInChI=1S/C13H13ClO3/c1-2-17-13(16)11-6-4-3-5-10(9-11)12(14)7-8-15/h3-8H,2,9H2,1H3/b12-7-
InChIKeyHOKIDWNCOZOQOP-GHXNOFRVSA-N
MW252.70 g/mol
LogP2.68
Rot. Bonds4

About ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate

ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 15642723) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate
PubChem CID15642723
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Nameethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)C1=CC=CC=C(/C(Cl)=C/C=O)C1
InChIInChI=1S/C13H13ClO3/c1-2-17-13(16)11-6-4-3-5-10(9-11)12(14)7-8-15/h3-8H,2,9H2,1H3/b12-7-
InChIKeyHOKIDWNCOZOQOP-GHXNOFRVSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
Starbld0042382
CID 12489489
Ethyl cyclohepta-1,4-diene-1-carboxylate
CID 13940556
ethyl (E)-2-but-3-enyl-6-oxohex-2-enoate
CID 135012764
ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate
CID 11096072
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
Ethenyl 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate
CID 17761184
Ethyl 2-(2-oxoethylidene)pentanoate
CID 57030483
Ethyl 2-propylpenta-2,4-dienoate
CID 57359024
Propyl cyclohexa-1,3-diene-1-carboxylate
CID 91072995
CID 101784645
CID 101784645
Propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918253

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate (CID 15642723) is ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate is CCOC(=O)C1=CC=CC=C(/C(Cl)=C/C=O)C1.
What is the InChIKey of ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is HOKIDWNCOZOQOP-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-2-17-13(16)11-6-4-3-5-10(9-11)12(14)7-8-15/h3-8H,2,9H2,1H3/b12-7-.
What are the key properties of ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate?
ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(Z)-1-chloro-3-oxoprop-1-enyl]cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 15642723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).