9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid

C24H42O8 — CID 174749707

IUPAC9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid
SMILESCCOC(=O)CCC(CCCCCCC(CCC(=O)OCC)C(=O)OC(C)CC)C(=O)O
InChIInChI=1S/C24H42O8/c1-5-18(4)32-24(29)20(15-17-22(26)31-7-3)13-11-9-8-10-12-19(23(27)28)14-16-21(25)30-6-2/h18-20H,5-17H2,1-4H3,(H,27,28)
InChIKeyJOKPDKHMIIDFMA-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.67
Rot. Bonds19

About 9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid

9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid (PubChem CID 174749707) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is 9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid.

Molecular Properties

Compound Name9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid
PubChem CID174749707
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Name9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid
SMILESCCOC(=O)CCC(CCCCCCC(CCC(=O)OCC)C(=O)OC(C)CC)C(=O)O
InChIInChI=1S/C24H42O8/c1-5-18(4)32-24(29)20(15-17-22(26)31-7-3)13-11-9-8-10-12-19(23(27)28)14-16-21(25)30-6-2/h18-20H,5-17H2,1-4H3,(H,27,28)
InChIKeyJOKPDKHMIIDFMA-UHFFFAOYSA-N
XLogP4.67
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid
CID 87401708
1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate
CID 173266876
5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid
CID 141394493
diethyl 4-methylhexadecanedioate
CID 87116556
diethyl 4-methylpentadecanedioate
CID 87116582
bismuthane;ethyl hexanoate;2-ethylhexanoic acid;zinc
CID 174923880
2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid
CID 91071240
2-(4-ethoxy-4-oxobutyl)pentadec-6-enoic acid
CID 90870359
ethyl 17-methyloctadecanoate
CID 122524767
pentan-2-yl 2-butyloctanoate
CID 126658986
diethyl 4-acetylheptanedioate
CID 15669145
ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate
CID 171558193

Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid?
The IUPAC name of 9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid (CID 174749707) is 9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid.
What is the SMILES notation for 9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid?
The canonical SMILES for 9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid is CCOC(=O)CCC(CCCCCCC(CCC(=O)OCC)C(=O)OC(C)CC)C(=O)O.
What is the InChIKey of 9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid?
The InChIKey is JOKPDKHMIIDFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O8/c1-5-18(4)32-24(29)20(15-17-22(26)31-7-3)13-11-9-8-10-12-19(23(27)28)14-16-21(25)30-6-2/h18-20H,5-17H2,1-4H3,(H,27,28).
What are the key properties of 9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid?
9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid has a molecular weight of 458.59 g/mol, XLogP of 4.67, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yloxycarbonyl-12-ethoxy-2-(3-ethoxy-3-oxopropyl)-12-oxododecanoic acid is sourced from PubChem (CID 174749707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).