ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate

C16H24O3 — CID 25068285

IUPACethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate
SMILESCCCCC1=C2CCCC[C@@H]2[C@@H](C(=O)OCC)C1=O
InChIInChI=1S/C16H24O3/c1-3-5-8-13-11-9-6-7-10-12(11)14(15(13)17)16(18)19-4-2/h12,14H,3-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyDWBZZBJWVZKKPZ-GXTWGEPZSA-N
MW264.36 g/mol
LogP3.43
Rot. Bonds5

About ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate

ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate (PubChem CID 25068285) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate
PubChem CID25068285
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate
SMILESCCCCC1=C2CCCC[C@@H]2[C@@H](C(=O)OCC)C1=O
InChIInChI=1S/C16H24O3/c1-3-5-8-13-11-9-6-7-10-12(11)14(15(13)17)16(18)19-4-2/h12,14H,3-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyDWBZZBJWVZKKPZ-GXTWGEPZSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate
CID 166635279
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 11230893
Ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate
CID 10330302
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
CID 10447155
2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylic acid diethyl ester
CID 10912914
ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
CID 11953569
Ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate
CID 15581453
(1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
CID 52952551
5-(2-Cyclohexyl-3,4-dioxocyclobuten-1-yl)pentyl acetate
CID 85673613
Geranyl ethyl laurate
CID 129776380

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate?
The IUPAC name of ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate (CID 25068285) is ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate.
What is the SMILES notation for ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate?
The canonical SMILES for ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate is CCCCC1=C2CCCC[C@@H]2[C@@H](C(=O)OCC)C1=O.
What is the InChIKey of ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate?
The InChIKey is DWBZZBJWVZKKPZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-5-8-13-11-9-6-7-10-12(11)14(15(13)17)16(18)19-4-2/h12,14H,3-10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate?
ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate is sourced from PubChem (CID 25068285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).