1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate

C16H28O7 — CID 152523827

IUPAC1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OC)(OCCCC)C(=O)OC
InChIInChI=1S/C16H28O7/c1-5-7-9-22-14(18)12-16(15(19)21-4,11-13(17)20-3)23-10-8-6-2/h5-12H2,1-4H3
InChIKeyYICHKHAPYVCZAM-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.01
Rot. Bonds12

About 1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate

1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate (PubChem CID 152523827) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is 1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
PubChem CID152523827
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OC)(OCCCC)C(=O)OC
InChIInChI=1S/C16H28O7/c1-5-7-9-22-14(18)12-16(15(19)21-4,11-13(17)20-3)23-10-8-6-2/h5-12H2,1-4H3
InChIKeyYICHKHAPYVCZAM-UHFFFAOYSA-N
XLogP2.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
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

tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
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
1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate
CID 150228781
1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate
CID 174395446
1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate
CID 175117051
1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 87290635
tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
CID 142701626
butyl 3,3-dihydroxybutanoate
CID 166790981
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate
CID 88964954

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate (CID 152523827) is 1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate is CCCCOC(=O)CC(CC(=O)OC)(OCCCC)C(=O)OC.
What is the InChIKey of 1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate?
The InChIKey is YICHKHAPYVCZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7/c1-5-7-9-22-14(18)12-16(15(19)21-4,11-13(17)20-3)23-10-8-6-2/h5-12H2,1-4H3.
What are the key properties of 1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate?
1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate has a molecular weight of 332.39 g/mol, XLogP of 2.01, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 152523827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).