1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate

C24H42O8 — CID 175117051

IUPAC1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate
SMILESCCCCCC(=O)OC(=O)CC(CC(=O)OCCCC)(OCCCC)C(=O)OCCCC
InChIInChI=1S/C24H42O8/c1-5-9-13-14-20(25)32-22(27)19-24(31-17-12-8-4,23(28)30-16-11-7-3)18-21(26)29-15-10-6-2/h5-19H2,1-4H3
InChIKeyFXSIHXJCDQJFJZ-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.66
Rot. Bonds19

About 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate

1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate (PubChem CID 175117051) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate
PubChem CID175117051
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Name1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate
SMILESCCCCCC(=O)OC(=O)CC(CC(=O)OCCCC)(OCCCC)C(=O)OCCCC
InChIInChI=1S/C24H42O8/c1-5-9-13-14-20(25)32-22(27)19-24(31-17-12-8-4,23(28)30-16-11-7-3)18-21(26)29-15-10-6-2/h5-19H2,1-4H3
InChIKeyFXSIHXJCDQJFJZ-UHFFFAOYSA-N
XLogP4.66
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate with MolForge

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Related Compounds

1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 87290635
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate
CID 174395446
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
CID 175460349
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
CID 152523827
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
docosanoyl docosanoate;tricosyl icosanoate
CID 175591446
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate (CID 175117051) is 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate is CCCCCC(=O)OC(=O)CC(CC(=O)OCCCC)(OCCCC)C(=O)OCCCC.
What is the InChIKey of 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate?
The InChIKey is FXSIHXJCDQJFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O8/c1-5-9-13-14-20(25)32-22(27)19-24(31-17-12-8-4,23(28)30-16-11-7-3)18-21(26)29-15-10-6-2/h5-19H2,1-4H3.
What are the key properties of 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate?
1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate has a molecular weight of 458.59 g/mol, XLogP of 4.66, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 175117051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).