1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid

C16H22O2 — CID 63402868

IUPAC1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCCCCCC1(C(=O)O)CCCc2ccccc21
InChIInChI=1S/C16H22O2/c1-2-3-6-11-16(15(17)18)12-7-9-13-8-4-5-10-14(13)16/h4-5,8,10H,2-3,6-7,9,11-12H2,1H3,(H,17,18)
InChIKeyPAJABVSPXAPIPK-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.93
Rot. Bonds5

About 1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid

1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid (PubChem CID 63402868) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
PubChem CID63402868
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESCCCCCC1(C(=O)O)CCCc2ccccc21
InChIInChI=1S/C16H22O2/c1-2-3-6-11-16(15(17)18)12-7-9-13-8-4-5-10-14(13)16/h4-5,8,10H,2-3,6-7,9,11-12H2,1H3,(H,17,18)
InChIKeyPAJABVSPXAPIPK-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.93
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

Ibuprofen, (+-)-
CID 3672
1-Naphthaleneacetic Acid
CID 6862
Felbinac
CID 3332
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Dehydroabietic Acid
CID 94391
Ibufenac
CID 15250
Ibuprofen, (-)-
CID 114864
2-Phenylbutyric Acid
CID 7012
Vedaprofen
CID 72158
2-Naphthaleneacetic acid
CID 11393
Diphenylacetic Acid
CID 8333

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid (CID 63402868) is 1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid is CCCCCC1(C(=O)O)CCCc2ccccc21.
What is the InChIKey of 1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is PAJABVSPXAPIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-6-11-16(15(17)18)12-7-9-13-8-4-5-10-14(13)16/h4-5,8,10H,2-3,6-7,9,11-12H2,1H3,(H,17,18).
What are the key properties of 1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 246.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 63402868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).