tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate

C24H40O8 — CID 175190546

IUPACtributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C1CCCC1)C(=O)OCCCC
InChIInChI=1S/C24H40O8/c1-4-7-14-29-20(25)17-24(23(28)31-16-9-6-3,18-21(26)30-15-8-5-2)32-22(27)19-12-10-11-13-19/h19H,4-18H2,1-3H3
InChIKeyWOPQYVCGOMCBIY-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.27
Rot. Bonds16

About tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate

tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate (PubChem CID 175190546) has the molecular formula C24H40O8 and a molecular weight of 456.58 g/mol. Its IUPAC name is tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate
PubChem CID175190546
Molecular FormulaC24H40O8
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Nametributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C1CCCC1)C(=O)OCCCC
InChIInChI=1S/C24H40O8/c1-4-7-14-29-20(25)17-24(23(28)31-16-9-6-3,18-21(26)30-15-8-5-2)32-22(27)19-12-10-11-13-19/h19H,4-18H2,1-3H3
InChIKeyWOPQYVCGOMCBIY-UHFFFAOYSA-N
XLogP4.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.27
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'}

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Related Compounds

tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
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
tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
CID 142701626
nonyl cyclopentanecarboxylate
CID 575427
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
CID 139749144
tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186210
1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate
CID 176560903
2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
CID 175460349
dipentyl 2-butyl-2-cyclopentylbutanedioate
CID 150556200
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553

Frequently Asked Questions

What is the IUPAC name of tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate (CID 175190546) is tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate is CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C1CCCC1)C(=O)OCCCC.
What is the InChIKey of tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate?
The InChIKey is WOPQYVCGOMCBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O8/c1-4-7-14-29-20(25)17-24(23(28)31-16-9-6-3,18-21(26)30-15-8-5-2)32-22(27)19-12-10-11-13-19/h19H,4-18H2,1-3H3.
What are the key properties of tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate?
tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate has a molecular weight of 456.58 g/mol, XLogP of 4.27, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate is sourced from PubChem (CID 175190546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).