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

C16H22O3 — CID 104648534

IUPAC1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCOCCCCC1(C(=O)O)CCCc2ccccc21
InChIInChI=1S/C16H22O3/c1-19-12-5-4-10-16(15(17)18)11-6-8-13-7-2-3-9-14(13)16/h2-3,7,9H,4-6,8,10-12H2,1H3,(H,17,18)
InChIKeyWBGSVORWJIOZML-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.16
Rot. Bonds6

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

1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid (PubChem CID 104648534) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
PubChem CID104648534
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCOCCCCC1(C(=O)O)CCCc2ccccc21
InChIInChI=1S/C16H22O3/c1-19-12-5-4-10-16(15(17)18)11-6-8-13-7-2-3-9-14(13)16/h2-3,7,9H,4-6,8,10-12H2,1H3,(H,17,18)
InChIKeyWBGSVORWJIOZML-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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

1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402868
1-heptyl-2,3-dihydroindene-1-carboxylic acid
CID 65406431
1-(3-hydroxypropyl)-2,3-dihydroindene-1-carboxylic acid
CID 79429175
1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 106727810
1-(2-hydroxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79425052
1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 104650512
2-(4-methoxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 104650574
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
1-(cyclopentylmethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 62740447
1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindene-1-carboxylic acid
CID 79428309
1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402869
4-(chloromethyl)-4-[2-(3-methoxypropoxy)ethyl]-2,3-dihydro-1H-naphthalene
CID 103184988

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid (CID 104648534) is 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid is COCCCCC1(C(=O)O)CCCc2ccccc21.
What is the InChIKey of 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is WBGSVORWJIOZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-19-12-5-4-10-16(15(17)18)11-6-8-13-7-2-3-9-14(13)16/h2-3,7,9H,4-6,8,10-12H2,1H3,(H,17,18).
What are the key properties of 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 104648534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).