2-hexadecyl-1,3-dioxonane-2-carboxylic acid

C24H46O4 — CID 54368501

IUPAC2-hexadecyl-1,3-dioxonane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC1(C(=O)O)OCCCCCCO1
InChIInChI=1S/C24H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-24(23(25)26)27-21-18-15-16-19-22-28-24/h2-22H2,1H3,(H,25,26)
InChIKeyURMGAECCFQZIFV-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.25
Rot. Bonds16

About 2-hexadecyl-1,3-dioxonane-2-carboxylic acid

2-hexadecyl-1,3-dioxonane-2-carboxylic acid (PubChem CID 54368501) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-hexadecyl-1,3-dioxonane-2-carboxylic acid.

Molecular Properties

Compound Name2-hexadecyl-1,3-dioxonane-2-carboxylic acid
PubChem CID54368501
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name2-hexadecyl-1,3-dioxonane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC1(C(=O)O)OCCCCCCO1
InChIInChI=1S/C24H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-24(23(25)26)27-21-18-15-16-19-22-28-24/h2-22H2,1H3,(H,25,26)
InChIKeyURMGAECCFQZIFV-UHFFFAOYSA-N
XLogP7.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-octylcyclononane-1-carboxylic acid
CID 71245674
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
3-butyldioxirane-3-carboxylic acid
CID 54475704
2-[(Z)-hexadec-7-enyl]-1,3-dioxolane-2-carboxamide
CID 70211952
2-dodecyl-2-heptyl-1,3-dioxane
CID 89440122
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
2-pentyloxan-2-ol
CID 10035063
2-hexyl-2-methyloxane
CID 67835603
12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid
CID 123235392
1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid
CID 22042438
methane;2-(2-nonyl-1,3-dioxolan-2-yl)acetic acid
CID 167558063
2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid
CID 69411917

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-1,3-dioxonane-2-carboxylic acid?
The IUPAC name of 2-hexadecyl-1,3-dioxonane-2-carboxylic acid (CID 54368501) is 2-hexadecyl-1,3-dioxonane-2-carboxylic acid.
What is the SMILES notation for 2-hexadecyl-1,3-dioxonane-2-carboxylic acid?
The canonical SMILES for 2-hexadecyl-1,3-dioxonane-2-carboxylic acid is CCCCCCCCCCCCCCCCC1(C(=O)O)OCCCCCCO1.
What is the InChIKey of 2-hexadecyl-1,3-dioxonane-2-carboxylic acid?
The InChIKey is URMGAECCFQZIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-24(23(25)26)27-21-18-15-16-19-22-28-24/h2-22H2,1H3,(H,25,26).
What are the key properties of 2-hexadecyl-1,3-dioxonane-2-carboxylic acid?
2-hexadecyl-1,3-dioxonane-2-carboxylic acid has a molecular weight of 398.63 g/mol, XLogP of 7.25, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-1,3-dioxonane-2-carboxylic acid is sourced from PubChem (CID 54368501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).