2-(2-naphthalen-1-ylethynyl)decanedioic acid

C22H24O4 — CID 141258922

IUPAC2-(2-naphthalen-1-ylethynyl)decanedioic acid
SMILESO=C(O)CCCCCCCC(C#Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C22H24O4/c23-21(24)14-5-3-1-2-4-10-19(22(25)26)16-15-18-12-8-11-17-9-6-7-13-20(17)18/h6-9,11-13,19H,1-5,10,14H2,(H,23,24)(H,25,26)
InChIKeyGVIFUPPQXQYPQG-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.71
Rot. Bonds9

About 2-(2-naphthalen-1-ylethynyl)decanedioic acid

2-(2-naphthalen-1-ylethynyl)decanedioic acid (PubChem CID 141258922) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(2-naphthalen-1-ylethynyl)decanedioic acid.

Molecular Properties

Compound Name2-(2-naphthalen-1-ylethynyl)decanedioic acid
PubChem CID141258922
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name2-(2-naphthalen-1-ylethynyl)decanedioic acid
SMILESO=C(O)CCCCCCCC(C#Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C22H24O4/c23-21(24)14-5-3-1-2-4-10-19(22(25)26)16-15-18-12-8-11-17-9-6-7-13-20(17)18/h6-9,11-13,19H,1-5,10,14H2,(H,23,24)(H,25,26)
InChIKeyGVIFUPPQXQYPQG-UHFFFAOYSA-N
XLogP4.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenyloctadecanedioic acid
CID 23016344
heptanedioic acid;naphthalene-1,2-dicarboxylic acid
CID 70413423
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
CID 177465758
decanedioic acid;phthalic acid
CID 67564124
(13R)-13-anthracen-9-yloxyoctadecanoic acid
CID 97050175
6-(naphthalene-1-carbonylamino)hexanoic acid
CID 14196780
3-(2-naphthalen-1-ylethynyl)furan-2,5-dicarboxylic acid
CID 68526905
7-(1H-indol-2-yl)-7-(1H-indol-3-yl)heptanoic acid
CID 66993431
2-ethynyl-2-naphthalen-1-ylnonanedioic acid
CID 87361560
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
bis(6-methylheptanoic acid);phthalic acid
CID 175128807

Frequently Asked Questions

What is the IUPAC name of 2-(2-naphthalen-1-ylethynyl)decanedioic acid?
The IUPAC name of 2-(2-naphthalen-1-ylethynyl)decanedioic acid (CID 141258922) is 2-(2-naphthalen-1-ylethynyl)decanedioic acid.
What is the SMILES notation for 2-(2-naphthalen-1-ylethynyl)decanedioic acid?
The canonical SMILES for 2-(2-naphthalen-1-ylethynyl)decanedioic acid is O=C(O)CCCCCCCC(C#Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-(2-naphthalen-1-ylethynyl)decanedioic acid?
The InChIKey is GVIFUPPQXQYPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c23-21(24)14-5-3-1-2-4-10-19(22(25)26)16-15-18-12-8-11-17-9-6-7-13-20(17)18/h6-9,11-13,19H,1-5,10,14H2,(H,23,24)(H,25,26).
What are the key properties of 2-(2-naphthalen-1-ylethynyl)decanedioic acid?
2-(2-naphthalen-1-ylethynyl)decanedioic acid has a molecular weight of 352.43 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-naphthalen-1-ylethynyl)decanedioic acid is sourced from PubChem (CID 141258922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).