12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid

C24H46O4 — CID 123235392

IUPAC12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid
SMILESCCCCCCCCCC1(CCCCCCCCCCCC(=O)O)OCCO1
InChIInChI=1S/C24H46O4/c1-2-3-4-5-10-13-16-19-24(27-21-22-28-24)20-17-14-11-8-6-7-9-12-15-18-23(25)26/h2-22H2,1H3,(H,25,26)
InChIKeyOAIJSVPEMFXEQY-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.25
Rot. Bonds20

About 12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid

12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid (PubChem CID 123235392) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid.

Molecular Properties

Compound Name12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid
PubChem CID123235392
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid
SMILESCCCCCCCCCC1(CCCCCCCCCCCC(=O)O)OCCO1
InChIInChI=1S/C24H46O4/c1-2-3-4-5-10-13-16-19-24(27-21-22-28-24)20-17-14-11-8-6-7-9-12-15-18-23(25)26/h2-22H2,1H3,(H,25,26)
InChIKeyOAIJSVPEMFXEQY-UHFFFAOYSA-N
XLogP7.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
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

2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
CID 87129001
CID 87129001
7-(2-decyl-1,3-dioxolan-2-yl)heptan-1-ol
CID 10359175
ethane;2-heptyl-2-propyl-1,3-dioxolane
CID 144819660
hexanoic acid;oxirane
CID 159231946
hexadecanoic acid;propan-2-one
CID 87722461
decanoic acid;propan-2-one
CID 158596023
acetic acid;decanoic acid
CID 159015360
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479

Frequently Asked Questions

What is the IUPAC name of 12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid?
The IUPAC name of 12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid (CID 123235392) is 12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid.
What is the SMILES notation for 12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid?
The canonical SMILES for 12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid is CCCCCCCCCC1(CCCCCCCCCCCC(=O)O)OCCO1.
What is the InChIKey of 12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid?
The InChIKey is OAIJSVPEMFXEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-2-3-4-5-10-13-16-19-24(27-21-22-28-24)20-17-14-11-8-6-7-9-12-15-18-23(25)26/h2-22H2,1H3,(H,25,26).
What are the key properties of 12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid?
12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid has a molecular weight of 398.63 g/mol, XLogP of 7.25, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid is sourced from PubChem (CID 123235392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).