2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C16H22O3 — CID 104650574

IUPAC2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCOCCCCC1(C(=O)O)CCc2ccccc2C1
InChIInChI=1S/C16H22O3/c1-19-11-5-4-9-16(15(17)18)10-8-13-6-2-3-7-14(13)12-16/h2-3,6-7H,4-5,8-12H2,1H3,(H,17,18)
InChIKeyZEOWWBYEDQPIQP-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.06
Rot. Bonds6

About 2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 104650574) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID104650574
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCOCCCCC1(C(=O)O)CCc2ccccc2C1
InChIInChI=1S/C16H22O3/c1-19-11-5-4-9-16(15(17)18)10-8-13-6-2-3-7-14(13)12-16/h2-3,6-7H,4-5,8-12H2,1H3,(H,17,18)
InChIKeyZEOWWBYEDQPIQP-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.06
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

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Benzeneacetic acid, alpha-phenyl-alpha-propyl-
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4-(9,10-Dihydrophenanthren-2-yl)butanoic acid
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CID 53820179
Nafcaproic Acid
CID 14144

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 104650574) is 2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is COCCCCC1(C(=O)O)CCc2ccccc2C1.
What is the InChIKey of 2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is ZEOWWBYEDQPIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-19-11-5-4-9-16(15(17)18)10-8-13-6-2-3-7-14(13)12-16/h2-3,6-7H,4-5,8-12H2,1H3,(H,17,18).
What are the key properties of 2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 104650574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).