2-nonadecoxybutanedioic acid

C23H44O5 — CID 122611322

IUPAC2-nonadecoxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCOC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-21(23(26)27)20-22(24)25/h21H,2-20H2,1H3,(H,24,25)(H,26,27)
InChIKeyZNLGYOKTOBYKEC-UHFFFAOYSA-N
MW400.60 g/mol
LogP6.58
Rot. Bonds22

About 2-nonadecoxybutanedioic acid

2-nonadecoxybutanedioic acid (PubChem CID 122611322) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is 2-nonadecoxybutanedioic acid.

Molecular Properties

Compound Name2-nonadecoxybutanedioic acid
PubChem CID122611322
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name2-nonadecoxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCOC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-21(23(26)27)20-22(24)25/h21H,2-20H2,1H3,(H,24,25)(H,26,27)
InChIKeyZNLGYOKTOBYKEC-UHFFFAOYSA-N
XLogP6.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87565763
2-decoxydecanoic acid
CID 152638766
2-butoxybutanedioic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87566877
3,3-dihexadecoxypropanoic acid
CID 88656990
2-(3-nonoxypropoxy)hexanoic acid
CID 175887191
3-hexoxybutanoic acid
CID 43536148
2-(carboxymethoxy)butanedioic acid;tris(dodecan-1-amine)
CID 172726861
2-tetradec-6-enoxybutanoic acid
CID 90725661
(2R)-2-ethoxybutanedioic acid
CID 101245963
propane-1,2-diol;2-propoxybutanedioic acid
CID 87565394
(2S)-2-heptoxypropanoic acid
CID 22301798
2-ethoxy-2-undecoxyacetic acid
CID 122610994

Frequently Asked Questions

What is the IUPAC name of 2-nonadecoxybutanedioic acid?
The IUPAC name of 2-nonadecoxybutanedioic acid (CID 122611322) is 2-nonadecoxybutanedioic acid.
What is the SMILES notation for 2-nonadecoxybutanedioic acid?
The canonical SMILES for 2-nonadecoxybutanedioic acid is CCCCCCCCCCCCCCCCCCCOC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-nonadecoxybutanedioic acid?
The InChIKey is ZNLGYOKTOBYKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-21(23(26)27)20-22(24)25/h21H,2-20H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-nonadecoxybutanedioic acid?
2-nonadecoxybutanedioic acid has a molecular weight of 400.60 g/mol, XLogP of 6.58, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonadecoxybutanedioic acid is sourced from PubChem (CID 122611322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).