ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate

C14H18O3 — CID 134916293

IUPACethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
SMILESC=C(C)C1C=CC2CCC(=O)C21C(=O)OCC
InChIInChI=1S/C14H18O3/c1-4-17-13(16)14-10(6-8-12(14)15)5-7-11(14)9(2)3/h5,7,10-11H,2,4,6,8H2,1,3H3
InChIKeyBSKLOMOMXLXENU-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.28
Rot. Bonds3

About ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate

ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate (PubChem CID 134916293) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
PubChem CID134916293
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
SMILESC=C(C)C1C=CC2CCC(=O)C21C(=O)OCC
InChIInChI=1S/C14H18O3/c1-4-17-13(16)14-10(6-8-12(14)15)5-7-11(14)9(2)3/h5,7,10-11H,2,4,6,8H2,1,3H3
InChIKeyBSKLOMOMXLXENU-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551
ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate
CID 54277853
Allyl 1-methyl-2-oxo-5-(5-oxo-3-hexenyl)cyclopentanecarboxylate
CID 5781744
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
methyl 2-(2-methoxy-2-oxoethyl)-5-oxo-1-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 15659838

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
The IUPAC name of ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate (CID 134916293) is ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate is C=C(C)C1C=CC2CCC(=O)C21C(=O)OCC.
What is the InChIKey of ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
The InChIKey is BSKLOMOMXLXENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-13(16)14-10(6-8-12(14)15)5-7-11(14)9(2)3/h5,7,10-11H,2,4,6,8H2,1,3H3.
What are the key properties of ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 134916293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).