3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C14H16O5 — CID 46741372

IUPAC3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCOC(=O)c1cc2c(c(C(=O)O)c1O)CCCC2
InChIInChI=1S/C14H16O5/c1-2-19-14(18)10-7-8-5-3-4-6-9(8)11(12(10)15)13(16)17/h7,15H,2-6H2,1H3,(H,16,17)
InChIKeyNQDPXKMLMJUBIJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.15
Rot. Bonds3

About 3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 46741372) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID46741372
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCOC(=O)c1cc2c(c(C(=O)O)c1O)CCCC2
InChIInChI=1S/C14H16O5/c1-2-19-14(18)10-7-8-5-3-4-6-9(8)11(12(10)15)13(16)17/h7,15H,2-6H2,1H3,(H,16,17)
InChIKeyNQDPXKMLMJUBIJ-UHFFFAOYSA-N
XLogP2.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
CID 102151340
ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
CID 170871983
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
ethyl 4-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 24974859
2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 171787705
ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
methyl 7-amino-6-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 84674999
ethyl 1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 97036567
ethyl 3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 71747575
ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate
CID 116533140
ethyl 2,3,5-trihydroxybenzoate
CID 139843169

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 46741372) is 3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCOC(=O)c1cc2c(c(C(=O)O)c1O)CCCC2.
What is the InChIKey of 3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is NQDPXKMLMJUBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-19-14(18)10-7-8-5-3-4-6-9(8)11(12(10)15)13(16)17/h7,15H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 46741372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).