octyl 6-hydroxynaphthalene-2-carboxylate

C19H24O3 — CID 54286697

IUPACoctyl 6-hydroxynaphthalene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C19H24O3/c1-2-3-4-5-6-7-12-22-19(21)17-9-8-16-14-18(20)11-10-15(16)13-17/h8-11,13-14,20H,2-7,12H2,1H3
InChIKeyRUPLZZDJJUBOFQ-UHFFFAOYSA-N
MW300.40 g/mol
LogP5.06
Rot. Bonds8

About octyl 6-hydroxynaphthalene-2-carboxylate

octyl 6-hydroxynaphthalene-2-carboxylate (PubChem CID 54286697) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is octyl 6-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Nameoctyl 6-hydroxynaphthalene-2-carboxylate
PubChem CID54286697
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Nameoctyl 6-hydroxynaphthalene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C19H24O3/c1-2-3-4-5-6-7-12-22-19(21)17-9-8-16-14-18(20)11-10-15(16)13-17/h8-11,13-14,20H,2-7,12H2,1H3
InChIKeyRUPLZZDJJUBOFQ-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.40
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638
octyl 6-(bromomethyl)naphthalene-2-carboxylate
CID 86195191
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
CID 141401301
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
decyl 3,4-dihydroxybenzoate
CID 10063047
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
icosyl 4-methoxybenzoate
CID 71438594
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204

Frequently Asked Questions

What is the IUPAC name of octyl 6-hydroxynaphthalene-2-carboxylate?
The IUPAC name of octyl 6-hydroxynaphthalene-2-carboxylate (CID 54286697) is octyl 6-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for octyl 6-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for octyl 6-hydroxynaphthalene-2-carboxylate is CCCCCCCCOC(=O)c1ccc2cc(O)ccc2c1.
What is the InChIKey of octyl 6-hydroxynaphthalene-2-carboxylate?
The InChIKey is RUPLZZDJJUBOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-2-3-4-5-6-7-12-22-19(21)17-9-8-16-14-18(20)11-10-15(16)13-17/h8-11,13-14,20H,2-7,12H2,1H3.
What are the key properties of octyl 6-hydroxynaphthalene-2-carboxylate?
octyl 6-hydroxynaphthalene-2-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 54286697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).