3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid

C22H28O4 — CID 54431654

IUPAC3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid
SMILESCCCCCCCCCC=COc1cccc2cc(C(=O)O)c(O)cc12
InChIInChI=1S/C22H28O4/c1-2-3-4-5-6-7-8-9-10-14-26-21-13-11-12-17-15-19(22(24)25)20(23)16-18(17)21/h10-16,23H,2-9H2,1H3,(H,24,25)
InChIKeyWHWSQHKMXSNAIS-UHFFFAOYSA-N
MW356.46 g/mol
LogP6.28
Rot. Bonds11

About 3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid

3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid (PubChem CID 54431654) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid
PubChem CID54431654
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid
SMILESCCCCCCCCCC=COc1cccc2cc(C(=O)O)c(O)cc12
InChIInChI=1S/C22H28O4/c1-2-3-4-5-6-7-8-9-10-14-26-21-13-11-12-17-15-19(22(24)25)20(23)16-18(17)21/h10-16,23H,2-9H2,1H3,(H,24,25)
InChIKeyWHWSQHKMXSNAIS-UHFFFAOYSA-N
XLogP6.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hydroxynaphthalene-2-carboxylic acid;octanamide
CID 22901759
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CID 156783878
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CID 156783905
2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
CID 54697059
2-non-1-enoxybenzenesulfonamide
CID 175911128
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
3-ethyl-2-octadec-9-enoxybenzoic acid
CID 70303755
(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate
CID 174485461
3,5-dioctadecylnaphthalene-2-carboxylic acid
CID 142668924
5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078
2-heptadec-1-enoxycarbonylterephthalic acid
CID 54054252
2-hydroxy-4-(undec-2-enoylamino)benzoic acid
CID 75231522

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid?
The IUPAC name of 3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid (CID 54431654) is 3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid is CCCCCCCCCC=COc1cccc2cc(C(=O)O)c(O)cc12.
What is the InChIKey of 3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid?
The InChIKey is WHWSQHKMXSNAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-2-3-4-5-6-7-8-9-10-14-26-21-13-11-12-17-15-19(22(24)25)20(23)16-18(17)21/h10-16,23H,2-9H2,1H3,(H,24,25).
What are the key properties of 3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid?
3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid has a molecular weight of 356.46 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-undec-1-enoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 54431654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).