5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid

C17H18O6 — CID 171898352

IUPAC5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
SMILESCCOC(=O)CC(O)C(O)c1cccc2c(C(=O)O)cccc12
InChIInChI=1S/C17H18O6/c1-2-23-15(19)9-14(18)16(20)12-7-3-6-11-10(12)5-4-8-13(11)17(21)22/h3-8,14,16,18,20H,2,9H2,1H3,(H,21,22)
InChIKeyKNBPPUKVHXZAPY-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.89
Rot. Bonds6

About 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid (PubChem CID 171898352) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
PubChem CID171898352
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
SMILESCCOC(=O)CC(O)C(O)c1cccc2c(C(=O)O)cccc12
InChIInChI=1S/C17H18O6/c1-2-23-15(19)9-14(18)16(20)12-7-3-6-11-10(12)5-4-8-13(11)17(21)22/h3-8,14,16,18,20H,2,9H2,1H3,(H,21,22)
InChIKeyKNBPPUKVHXZAPY-UHFFFAOYSA-N
XLogP1.89
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
CID 171858908
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
CID 171897648
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
CID 171898085
ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
CID 171897607
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid?
The IUPAC name of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid (CID 171898352) is 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid is CCOC(=O)CC(O)C(O)c1cccc2c(C(=O)O)cccc12.
What is the InChIKey of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid?
The InChIKey is KNBPPUKVHXZAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-2-23-15(19)9-14(18)16(20)12-7-3-6-11-10(12)5-4-8-13(11)17(21)22/h3-8,14,16,18,20H,2,9H2,1H3,(H,21,22).
What are the key properties of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid?
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 171898352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).