2-ethynyl-2-naphthalen-1-ylnonanedioic acid

C21H22O4 — CID 87361560

IUPAC2-ethynyl-2-naphthalen-1-ylnonanedioic acid
SMILESC#CC(CCCCCCC(=O)O)(C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C21H22O4/c1-2-21(20(24)25,15-8-4-3-5-14-19(22)23)18-13-9-11-16-10-6-7-12-17(16)18/h1,6-7,9-13H,3-5,8,14-15H2,(H,22,23)(H,24,25)
InChIKeyCWYAIUDXEJVNMD-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.22
Rot. Bonds9

About 2-ethynyl-2-naphthalen-1-ylnonanedioic acid

2-ethynyl-2-naphthalen-1-ylnonanedioic acid (PubChem CID 87361560) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-ethynyl-2-naphthalen-1-ylnonanedioic acid.

Molecular Properties

Compound Name2-ethynyl-2-naphthalen-1-ylnonanedioic acid
PubChem CID87361560
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name2-ethynyl-2-naphthalen-1-ylnonanedioic acid
SMILESC#CC(CCCCCCC(=O)O)(C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C21H22O4/c1-2-21(20(24)25,15-8-4-3-5-14-19(22)23)18-13-9-11-16-10-6-7-12-17(16)18/h1,6-7,9-13H,3-5,8,14-15H2,(H,22,23)(H,24,25)
InChIKeyCWYAIUDXEJVNMD-UHFFFAOYSA-N
XLogP4.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.22
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

3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
2,2-dibenzylnonanedioic acid
CID 54417441
3-hydroxy-3-naphthalen-1-ylbutanoic acid
CID 598604
CID 88861445
CID 88861445
6-(naphthalene-1-carbonylamino)hexanoic acid
CID 14196780
heptanedioic acid;naphthalene-1,2-dicarboxylic acid
CID 70413423
phosphane;6,6,6-triphenylhexanoic acid
CID 175595654
(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
CID 101471350
10-(1-hydroxynaphthalen-2-yl)decanoic acid
CID 151914986
2-ethyl-2-phenyldecanedioic acid
CID 159619008
7-oxo-7-phenanthren-9-ylheptanoic acid
CID 24726938
2-(2-naphthalen-1-ylethynyl)decanedioic acid
CID 141258922

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-2-naphthalen-1-ylnonanedioic acid?
The IUPAC name of 2-ethynyl-2-naphthalen-1-ylnonanedioic acid (CID 87361560) is 2-ethynyl-2-naphthalen-1-ylnonanedioic acid.
What is the SMILES notation for 2-ethynyl-2-naphthalen-1-ylnonanedioic acid?
The canonical SMILES for 2-ethynyl-2-naphthalen-1-ylnonanedioic acid is C#CC(CCCCCCC(=O)O)(C(=O)O)c1cccc2ccccc12.
What is the InChIKey of 2-ethynyl-2-naphthalen-1-ylnonanedioic acid?
The InChIKey is CWYAIUDXEJVNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-2-21(20(24)25,15-8-4-3-5-14-19(22)23)18-13-9-11-16-10-6-7-12-17(16)18/h1,6-7,9-13H,3-5,8,14-15H2,(H,22,23)(H,24,25).
What are the key properties of 2-ethynyl-2-naphthalen-1-ylnonanedioic acid?
2-ethynyl-2-naphthalen-1-ylnonanedioic acid has a molecular weight of 338.40 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-2-naphthalen-1-ylnonanedioic acid is sourced from PubChem (CID 87361560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).