ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate

C16H24O4 — CID 138980828

IUPACethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate
SMILESCCOC(=O)C[C@H]1C=C(C(=O)OCC)CC12CCCC2
InChIInChI=1S/C16H24O4/c1-3-19-14(17)10-13-9-12(15(18)20-4-2)11-16(13)7-5-6-8-16/h9,13H,3-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyKXFYAOPFTDGGSB-CYBMUJFWSA-N
MW280.36 g/mol
LogP3.01
Rot. Bonds5

About ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate

ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate (PubChem CID 138980828) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate
PubChem CID138980828
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate
SMILESCCOC(=O)C[C@H]1C=C(C(=O)OCC)CC12CCCC2
InChIInChI=1S/C16H24O4/c1-3-19-14(17)10-13-9-12(15(18)20-4-2)11-16(13)7-5-6-8-16/h9,13H,3-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyKXFYAOPFTDGGSB-CYBMUJFWSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
Desoxyarticulin
CID 129907261
Sarcostolide F
CID 24970506
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
(1S,4aS,5R)-1,4a-Dimethyl-6-oxo-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 9997895
(1E,3Z)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 23786459
heptyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166625374
octyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628186
hexyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628515

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate (CID 138980828) is ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate is CCOC(=O)C[C@H]1C=C(C(=O)OCC)CC12CCCC2.
What is the InChIKey of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate?
The InChIKey is KXFYAOPFTDGGSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-19-14(17)10-13-9-12(15(18)20-4-2)11-16(13)7-5-6-8-16/h9,13H,3-8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate?
ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[4.4]non-2-ene-2-carboxylate is sourced from PubChem (CID 138980828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).