ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate

C14H20O3 — CID 11521528

IUPACethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=C2CCCC2CCC1
InChIInChI=1S/C14H20O3/c1-2-17-14(16)9-13(15)12-8-4-6-10-5-3-7-11(10)12/h10H,2-9H2,1H3
InChIKeyRKVLJLUMSHUCMN-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.79
Rot. Bonds4

About ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate

ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate (PubChem CID 11521528) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate
PubChem CID11521528
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=C2CCCC2CCC1
InChIInChI=1S/C14H20O3/c1-2-17-14(16)9-13(15)12-8-4-6-10-5-3-7-11(10)12/h10H,2-9H2,1H3
InChIKeyRKVLJLUMSHUCMN-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate (CID 11521528) is ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate is CCOC(=O)CC(=O)C1=C2CCCC2CCC1.
What is the InChIKey of ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate?
The InChIKey is RKVLJLUMSHUCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-17-14(16)9-13(15)12-8-4-6-10-5-3-7-11(10)12/h10H,2-9H2,1H3.
What are the key properties of ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate?
ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate has a molecular weight of 236.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate is sourced from PubChem (CID 11521528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).