1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate

C17H28O8 — CID 71368928

IUPAC1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCC)(OC(=O)CC)C(=O)OCC
InChIInChI=1S/C17H28O8/c1-5-9-10-24-15(20)12-17(16(21)23-8-4,25-13(18)6-2)11-14(19)22-7-3/h5-12H2,1-4H3
InChIKeyWRSQRKYZXRNYNP-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.93
Rot. Bonds12

About 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate

1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate (PubChem CID 71368928) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate
PubChem CID71368928
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Name1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCC)(OC(=O)CC)C(=O)OCC
InChIInChI=1S/C17H28O8/c1-5-9-10-24-15(20)12-17(16(21)23-8-4,25-13(18)6-2)11-14(19)22-7-3/h5-12H2,1-4H3
InChIKeyWRSQRKYZXRNYNP-UHFFFAOYSA-N
XLogP1.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.93
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'}

Analyze 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetyl Tributyl Citrate
CID 6505
Triethyl Citrate
CID 6506
Acetyl Triethyl Citrate
CID 6504
Tributyl Citrate
CID 6507
Butyryl trihexyl citrate
CID 133914
Diethyl Citrate
CID 15384083
Trihexyl acetylcitrate
CID 90617
Acetyl Trioctyl Citrate
CID 101632
Triisopropyl Citrate
CID 9905074
Tripropyl citrate
CID 74113
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trihexyl ester
CID 519281
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tri-2-propenyl ester
CID 20029687

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate (CID 71368928) is 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate is CCCCOC(=O)CC(CC(=O)OCC)(OC(=O)CC)C(=O)OCC.
What is the InChIKey of 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
The InChIKey is WRSQRKYZXRNYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-5-9-10-24-15(20)12-17(16(21)23-8-4,25-13(18)6-2)11-14(19)22-7-3/h5-12H2,1-4H3.
What are the key properties of 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate has a molecular weight of 360.40 g/mol, XLogP of 1.93, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O,3-O-diethyl 2-propanoyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 71368928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).