ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate

C17H22O3 — CID 57209384

IUPACethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)C(C)(C=O)CCC2
InChIInChI=1S/C17H22O3/c1-3-20-16(19)9-7-13-6-8-14-5-4-10-17(2,12-18)15(14)11-13/h6,8,11-12H,3-5,7,9-10H2,1-2H3
InChIKeyKRHRAMJFXSWEFS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.98
Rot. Bonds5

About ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate

ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate (PubChem CID 57209384) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate
PubChem CID57209384
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)C(C)(C=O)CCC2
InChIInChI=1S/C17H22O3/c1-3-20-16(19)9-7-13-6-8-14-5-4-10-17(2,12-18)15(14)11-13/h6,8,11-12H,3-5,7,9-10H2,1-2H3
InChIKeyKRHRAMJFXSWEFS-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate?
The IUPAC name of ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate (CID 57209384) is ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate?
The canonical SMILES for ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate is CCOC(=O)CCc1ccc2c(c1)C(C)(C=O)CCC2.
What is the InChIKey of ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate?
The InChIKey is KRHRAMJFXSWEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-20-16(19)9-7-13-6-8-14-5-4-10-17(2,12-18)15(14)11-13/h6,8,11-12H,3-5,7,9-10H2,1-2H3.
What are the key properties of ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate?
ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate has a molecular weight of 274.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate is sourced from PubChem (CID 57209384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).