ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate

C16H24O3 — CID 11149740

IUPACethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate
SMILESC=CC[C@]1(C)CCC[C@@]2(C(=O)OCC)CCC(=O)[C@@H]12
InChIInChI=1S/C16H24O3/c1-4-8-15(3)9-6-10-16(14(18)19-5-2)11-7-12(17)13(15)16/h4,13H,1,5-11H2,2-3H3/t13-,15+,16+/m0/s1
InChIKeyBLUGFEAIBLRFFJ-NUEKZKHPSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds4

About ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate

ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate (PubChem CID 11149740) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate
PubChem CID11149740
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate
SMILESC=CC[C@]1(C)CCC[C@@]2(C(=O)OCC)CCC(=O)[C@@H]12
InChIInChI=1S/C16H24O3/c1-4-8-15(3)9-6-10-16(14(18)19-5-2)11-7-12(17)13(15)16/h4,13H,1,5-11H2,2-3H3/t13-,15+,16+/m0/s1
InChIKeyBLUGFEAIBLRFFJ-NUEKZKHPSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 13293344
ethyl (1S,2S,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 23258109
Ethyl 2-(2-ethenyl-1-methyl-5-oxocyclopentyl)acetate
CID 134901193
Diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
CID 14949844
cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate
CID 72723100
(3aS,5aR,8aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134843919
(3S,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134843920
(3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134844037
ethyl (1S,2S,6S)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 134981214
(3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione
CID 135024534
methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 10042411
Ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate
CID 58237257

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate?
The IUPAC name of ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate (CID 11149740) is ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate is C=CC[C@]1(C)CCC[C@@]2(C(=O)OCC)CCC(=O)[C@@H]12.
What is the InChIKey of ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate?
The InChIKey is BLUGFEAIBLRFFJ-NUEKZKHPSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-8-15(3)9-6-10-16(14(18)19-5-2)11-7-12(17)13(15)16/h4,13H,1,5-11H2,2-3H3/t13-,15+,16+/m0/s1.
What are the key properties of ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate?
ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate is sourced from PubChem (CID 11149740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).