2-pentylnaphthalene-1-carboxylic acid

C16H18O2 — CID 67806914

IUPAC2-pentylnaphthalene-1-carboxylic acid
SMILESCCCCCc1ccc2ccccc2c1C(=O)O
InChIInChI=1S/C16H18O2/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15(13)16(17)18/h5-7,9-11H,2-4,8H2,1H3,(H,17,18)
InChIKeySREUUBJQIBWYKB-UHFFFAOYSA-N
MW242.32 g/mol
LogP4.27
Rot. Bonds5

About 2-pentylnaphthalene-1-carboxylic acid

2-pentylnaphthalene-1-carboxylic acid (PubChem CID 67806914) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-pentylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-pentylnaphthalene-1-carboxylic acid
PubChem CID67806914
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name2-pentylnaphthalene-1-carboxylic acid
SMILESCCCCCc1ccc2ccccc2c1C(=O)O
InChIInChI=1S/C16H18O2/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15(13)16(17)18/h5-7,9-11H,2-4,8H2,1H3,(H,17,18)
InChIKeySREUUBJQIBWYKB-UHFFFAOYSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.27
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

2-pentylnaphthalene-1-carboxamide
CID 154106171
2-butylanthracene-1-carboxylic acid
CID 14598495
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
CID 21475806
azane;2,3-dihexylnaphthalene-1-carboxylic acid
CID 70170579
calcium;2,3-di(nonyl)naphthalene-1-carboxylic acid;hydride
CID 174547985
2-(2-phenylethyl)naphthalene-1-carboxylic acid
CID 18956874
2-hexadecylnaphthalen-1-amine
CID 57354886
2-undecylnaphthalen-1-ol
CID 139729579
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
2,6-dihydroxy-3-pentylbenzoic acid
CID 91382378
(2-pentylnaphthalen-1-yl)methanamine
CID 57296972

Frequently Asked Questions

What is the IUPAC name of 2-pentylnaphthalene-1-carboxylic acid?
The IUPAC name of 2-pentylnaphthalene-1-carboxylic acid (CID 67806914) is 2-pentylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-pentylnaphthalene-1-carboxylic acid?
The canonical SMILES for 2-pentylnaphthalene-1-carboxylic acid is CCCCCc1ccc2ccccc2c1C(=O)O.
What is the InChIKey of 2-pentylnaphthalene-1-carboxylic acid?
The InChIKey is SREUUBJQIBWYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15(13)16(17)18/h5-7,9-11H,2-4,8H2,1H3,(H,17,18).
What are the key properties of 2-pentylnaphthalene-1-carboxylic acid?
2-pentylnaphthalene-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 67806914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).