3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid

C27H40O3 — CID 21475806

IUPAC3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCc1cc2ccccc2c(C(=O)O)c1O
InChIInChI=1S/C27H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-21-22-18-16-17-20-24(22)25(26(23)28)27(29)30/h16-18,20-21,28H,2-15,19H2,1H3,(H,29,30)
InChIKeySHYLJYPWTHGEIS-UHFFFAOYSA-N
MW412.61 g/mol
LogP8.27
Rot. Bonds16

About 3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid

3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid (PubChem CID 21475806) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
PubChem CID21475806
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCc1cc2ccccc2c(C(=O)O)c1O
InChIInChI=1S/C27H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-21-22-18-16-17-20-24(22)25(26(23)28)27(29)30/h16-18,20-21,28H,2-15,19H2,1H3,(H,29,30)
InChIKeySHYLJYPWTHGEIS-UHFFFAOYSA-N
XLogP8.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;2,3-dihexylnaphthalene-1-carboxylic acid
CID 70170579
calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride
CID 174547985
2-pentylnaphthalene-1-carboxylic acid
CID 67806914
3-pentylnaphthalene-1,2-diol
CID 14529620
2-undecylnaphthalen-1-ol
CID 139729579
(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 516965
2-butylanthracene-1-carboxylic acid
CID 14598495
2,6-dihydroxy-3-pentylbenzoic acid
CID 91382378
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
1,2,3-trioctylnaphthalene
CID 20513034
2-pentylnaphthalene-1-carboxamide
CID 154106171

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid?
The IUPAC name of 3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid (CID 21475806) is 3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid?
The canonical SMILES for 3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid is CCCCCCCCCCCCCCCCc1cc2ccccc2c(C(=O)O)c1O.
What is the InChIKey of 3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid?
The InChIKey is SHYLJYPWTHGEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-21-22-18-16-17-20-24(22)25(26(23)28)27(29)30/h16-18,20-21,28H,2-15,19H2,1H3,(H,29,30).
What are the key properties of 3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid?
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid has a molecular weight of 412.61 g/mol, XLogP of 8.27, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 21475806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).