ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

C17H22O4 — CID 71201469

IUPACethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCCCCOc1ccc2c(c1)CCC(C(=O)OCC)C2=O
InChIInChI=1S/C17H22O4/c1-3-5-10-21-13-7-9-14-12(11-13)6-8-15(16(14)18)17(19)20-4-2/h7,9,11,15H,3-6,8,10H2,1-2H3
InChIKeyQCCGRYUSIPQCHK-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.17
Rot. Bonds6

About ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (PubChem CID 71201469) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
PubChem CID71201469
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCCCCOc1ccc2c(c1)CCC(C(=O)OCC)C2=O
InChIInChI=1S/C17H22O4/c1-3-5-10-21-13-7-9-14-12(11-13)6-8-15(16(14)18)17(19)20-4-2/h7,9,11,15H,3-6,8,10H2,1-2H3
InChIKeyQCCGRYUSIPQCHK-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (CID 71201469) is ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is CCCCOc1ccc2c(c1)CCC(C(=O)OCC)C2=O.
What is the InChIKey of ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The InChIKey is QCCGRYUSIPQCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-5-10-21-13-7-9-14-12(11-13)6-8-15(16(14)18)17(19)20-4-2/h7,9,11,15H,3-6,8,10H2,1-2H3.
What are the key properties of ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 71201469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).