ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate

C12H18O3 — CID 15832247

IUPACethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate
SMILESC/C=C1\CC(C(=O)OCC)CCCC1=O
InChIInChI=1S/C12H18O3/c1-3-9-8-10(12(14)15-4-2)6-5-7-11(9)13/h3,10H,4-8H2,1-2H3/b9-3+
InChIKeyJODMAHIGFALTCR-YCRREMRBSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds2

About ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate

ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate (PubChem CID 15832247) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate
PubChem CID15832247
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate
SMILESC/C=C1\CC(C(=O)OCC)CCCC1=O
InChIInChI=1S/C12H18O3/c1-3-9-8-10(12(14)15-4-2)6-5-7-11(9)13/h3,10H,4-8H2,1-2H3/b9-3+
InChIKeyJODMAHIGFALTCR-YCRREMRBSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Carbethoxy-3-methyl-2-cyclohexen-1-one
CID 79020
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Methyl 2-[2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145980522
Methyl 2-[2-(cyclopentylmethylidene)-3-oxocyclopentyl]acetate
CID 145980783
Methyl 2-[2-(3-methylbutylidene)-3-oxocyclopentyl]acetate
CID 145991782
ethyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145992434
Methyl 2-[2-(2-ethylhexylidene)-3-oxocyclopentyl]acetate
CID 145994094
ethyl 2-[(1S,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145987596
ethyl 2-[(1R,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145990776
methyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145993821
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate (CID 15832247) is ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate is C/C=C1\CC(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate?
The InChIKey is JODMAHIGFALTCR-YCRREMRBSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-9-8-10(12(14)15-4-2)6-5-7-11(9)13/h3,10H,4-8H2,1-2H3/b9-3+.
What are the key properties of ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate?
ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-ethylidene-4-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 15832247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).