3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid

C17H18O4 — CID 175119361

IUPAC3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid
SMILESCC(C)CCOC(=O)c1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C17H18O4/c1-11(2)7-8-21-17(20)15-10-13-6-4-3-5-12(13)9-14(15)16(18)19/h3-6,9-11H,7-8H2,1-2H3,(H,18,19)
InChIKeyAQHXXPNHECJCEI-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.74
Rot. Bonds5

About 3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid

3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid (PubChem CID 175119361) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid
PubChem CID175119361
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid
SMILESCC(C)CCOC(=O)c1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C17H18O4/c1-11(2)7-8-21-17(20)15-10-13-6-4-3-5-12(13)9-14(15)16(18)19/h3-6,9-11H,7-8H2,1-2H3,(H,18,19)
InChIKeyAQHXXPNHECJCEI-UHFFFAOYSA-N
XLogP3.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
dipropyl tetracene-2,3-dicarboxylate
CID 132917219
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-methylbutyl 2-(1,2-diaminoethyl)benzoate
CID 175603217
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179783
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid?
The IUPAC name of 3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid (CID 175119361) is 3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid is CC(C)CCOC(=O)c1cc2ccccc2cc1C(=O)O.
What is the InChIKey of 3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid?
The InChIKey is AQHXXPNHECJCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-11(2)7-8-21-17(20)15-10-13-6-4-3-5-12(13)9-14(15)16(18)19/h3-6,9-11H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid?
3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 175119361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).