6-octadecoxynaphthalene-2-carboxylic acid

C29H44O3 — CID 71245003

IUPAC6-octadecoxynaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C29H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-28-21-20-25-23-27(29(30)31)19-18-26(25)24-28/h18-21,23-24H,2-17,22H2,1H3,(H,30,31)
InChIKeyGEMMFUYPHAXMQU-UHFFFAOYSA-N
MW440.67 g/mol
LogP9.18
Rot. Bonds19

About 6-octadecoxynaphthalene-2-carboxylic acid

6-octadecoxynaphthalene-2-carboxylic acid (PubChem CID 71245003) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is 6-octadecoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-octadecoxynaphthalene-2-carboxylic acid
PubChem CID71245003
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name6-octadecoxynaphthalene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C29H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-28-21-20-25-23-27(29(30)31)19-18-26(25)24-28/h18-21,23-24H,2-17,22H2,1H3,(H,30,31)
InChIKeyGEMMFUYPHAXMQU-UHFFFAOYSA-N
XLogP9.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
CID 20632209
ethane;4-octoxybenzoic acid
CID 144740890
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
6-(6-prop-1-enoxyhexoxy)naphthalene-2-carboxylic acid
CID 150671699
(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
CID 90137749
6-(2-fluoroethoxy)naphthalene-2-carboxylic acid
CID 134093258
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
2-octadecoxyterephthalic acid
CID 142668937

Frequently Asked Questions

What is the IUPAC name of 6-octadecoxynaphthalene-2-carboxylic acid?
The IUPAC name of 6-octadecoxynaphthalene-2-carboxylic acid (CID 71245003) is 6-octadecoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-octadecoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 6-octadecoxynaphthalene-2-carboxylic acid is CCCCCCCCCCCCCCCCCCOc1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 6-octadecoxynaphthalene-2-carboxylic acid?
The InChIKey is GEMMFUYPHAXMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-28-21-20-25-23-27(29(30)31)19-18-26(25)24-28/h18-21,23-24H,2-17,22H2,1H3,(H,30,31).
What are the key properties of 6-octadecoxynaphthalene-2-carboxylic acid?
6-octadecoxynaphthalene-2-carboxylic acid has a molecular weight of 440.67 g/mol, XLogP of 9.18, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octadecoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 71245003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).