3,5-dioctadecylnaphthalene-2-carboxylic acid

C47H80O2 — CID 142668924

IUPAC3,5-dioctadecylnaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc2c(CCCCCCCCCCCCCCCCCC)cccc2cc1C(=O)O
InChIInChI=1S/C47H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-38-35-39-43-41-46(47(48)49)44(40-45(42)43)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38-41H,3-34,36-37H2,1-2H3,(H,48,49)
InChIKeyYYRWWIZGDJJKMZ-UHFFFAOYSA-N
MW677.16 g/mol
LogP16.15
Rot. Bonds35

About 3,5-dioctadecylnaphthalene-2-carboxylic acid

3,5-dioctadecylnaphthalene-2-carboxylic acid (PubChem CID 142668924) has the molecular formula C47H80O2 and a molecular weight of 677.16 g/mol. Its IUPAC name is 3,5-dioctadecylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dioctadecylnaphthalene-2-carboxylic acid
PubChem CID142668924
Molecular FormulaC47H80O2
Molecular Weight677.16 g/mol
Exact Mass676.62
IUPAC Name3,5-dioctadecylnaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc2c(CCCCCCCCCCCCCCCCCC)cccc2cc1C(=O)O
InChIInChI=1S/C47H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-38-35-39-43-41-46(47(48)49)44(40-45(42)43)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38-41H,3-34,36-37H2,1-2H3,(H,48,49)
InChIKeyYYRWWIZGDJJKMZ-UHFFFAOYSA-N
XLogP16.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.16
LogP ≤ 516.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
3-hexyl-2-methoxybenzoic acid
CID 90189065
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
1-dodecylpentacene
CID 141370235
dihydroxy(oxo)phosphanium;1-icosylanthracene
CID 87504793
8-decylnaphthalene-2-sulfonic acid
CID 101315066
2-methoxy-3-pentylbenzoic acid
CID 67238338
2-amino-3-decylbenzoic acid
CID 118902812
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670

Frequently Asked Questions

What is the IUPAC name of 3,5-dioctadecylnaphthalene-2-carboxylic acid?
The IUPAC name of 3,5-dioctadecylnaphthalene-2-carboxylic acid (CID 142668924) is 3,5-dioctadecylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3,5-dioctadecylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3,5-dioctadecylnaphthalene-2-carboxylic acid is CCCCCCCCCCCCCCCCCCc1cc2c(CCCCCCCCCCCCCCCCCC)cccc2cc1C(=O)O.
What is the InChIKey of 3,5-dioctadecylnaphthalene-2-carboxylic acid?
The InChIKey is YYRWWIZGDJJKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-38-35-39-43-41-46(47(48)49)44(40-45(42)43)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38-41H,3-34,36-37H2,1-2H3,(H,48,49).
What are the key properties of 3,5-dioctadecylnaphthalene-2-carboxylic acid?
3,5-dioctadecylnaphthalene-2-carboxylic acid has a molecular weight of 677.16 g/mol, XLogP of 16.15, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioctadecylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 142668924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).