12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid

C24H42O8 — CID 87663296

IUPAC12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid
SMILESCCCC(=O)OC(C)OC(=O)C(CCCCCCCCCC(=O)O)C(C)OC(=O)CCC
InChIInChI=1S/C24H42O8/c1-5-14-22(27)30-18(3)20(24(29)32-19(4)31-23(28)15-6-2)16-12-10-8-7-9-11-13-17-21(25)26/h18-20H,5-17H2,1-4H3,(H,25,26)
InChIKeyLCCCLNONTHKNMN-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.16
Rot. Bonds19

About 12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid

12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid (PubChem CID 87663296) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is 12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid.

Molecular Properties

Compound Name12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid
PubChem CID87663296
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Name12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid
SMILESCCCC(=O)OC(C)OC(=O)C(CCCCCCCCCC(=O)O)C(C)OC(=O)CCC
InChIInChI=1S/C24H42O8/c1-5-14-22(27)30-18(3)20(24(29)32-19(4)31-23(28)15-6-2)16-12-10-8-7-9-11-13-17-21(25)26/h18-20H,5-17H2,1-4H3,(H,25,26)
InChIKeyLCCCLNONTHKNMN-UHFFFAOYSA-N
XLogP5.16
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-phenylmethoxycarbonyloxy-7-(1-phenylmethoxycarbonyloxyethoxycarbonyl)nonanoic acid
CID 69023844
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid
CID 89462417
16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid
CID 89462751
13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid
CID 89463014
5-pentadecanoyloxyhexanoic acid
CID 138134299
nonan-2-yl butanoate
CID 551252
12-icosanoyloxydocosanoic acid
CID 133049999
9-oxo-9-pentadecan-8-yloxynonanoic acid
CID 129232477

Frequently Asked Questions

What is the IUPAC name of 12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid?
The IUPAC name of 12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid (CID 87663296) is 12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid.
What is the SMILES notation for 12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid?
The canonical SMILES for 12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid is CCCC(=O)OC(C)OC(=O)C(CCCCCCCCCC(=O)O)C(C)OC(=O)CCC.
What is the InChIKey of 12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid?
The InChIKey is LCCCLNONTHKNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O8/c1-5-14-22(27)30-18(3)20(24(29)32-19(4)31-23(28)15-6-2)16-12-10-8-7-9-11-13-17-21(25)26/h18-20H,5-17H2,1-4H3,(H,25,26).
What are the key properties of 12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid?
12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid has a molecular weight of 458.59 g/mol, XLogP of 5.16, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butanoyloxy-11-(1-butanoyloxyethoxycarbonyl)tridecanoic acid is sourced from PubChem (CID 87663296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).