tributyl 2-pentoxypropane-1,2,3-tricarboxylate

C23H42O7 — CID 87499895

IUPACtributyl 2-pentoxypropane-1,2,3-tricarboxylate
SMILESCCCCCOC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C23H42O7/c1-5-9-13-17-30-23(22(26)29-16-12-8-4,18-20(24)27-14-10-6-2)19-21(25)28-15-11-7-3/h5-19H2,1-4H3
InChIKeyWKERMPSSNZQBLS-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.74
Rot. Bonds19

About tributyl 2-pentoxypropane-1,2,3-tricarboxylate

tributyl 2-pentoxypropane-1,2,3-tricarboxylate (PubChem CID 87499895) has the molecular formula C23H42O7 and a molecular weight of 430.58 g/mol. Its IUPAC name is tributyl 2-pentoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-pentoxypropane-1,2,3-tricarboxylate
PubChem CID87499895
Molecular FormulaC23H42O7
Molecular Weight430.58 g/mol
Exact Mass430.29
IUPAC Nametributyl 2-pentoxypropane-1,2,3-tricarboxylate
SMILESCCCCCOC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C23H42O7/c1-5-9-13-17-30-23(22(26)29-16-12-8-4,18-20(24)27-14-10-6-2)19-21(25)28-15-11-7-3/h5-19H2,1-4H3
InChIKeyWKERMPSSNZQBLS-UHFFFAOYSA-N
XLogP4.74
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.74
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

1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate
CID 175117051
2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
CID 175460349
1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 87290635
1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate
CID 174395446
1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
CID 152523827
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
CID 139749144
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
CID 142701626
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319

Frequently Asked Questions

What is the IUPAC name of tributyl 2-pentoxypropane-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-pentoxypropane-1,2,3-tricarboxylate (CID 87499895) is tributyl 2-pentoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-pentoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-pentoxypropane-1,2,3-tricarboxylate is CCCCCOC(CC(=O)OCCCC)(CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of tributyl 2-pentoxypropane-1,2,3-tricarboxylate?
The InChIKey is WKERMPSSNZQBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O7/c1-5-9-13-17-30-23(22(26)29-16-12-8-4,18-20(24)27-14-10-6-2)19-21(25)28-15-11-7-3/h5-19H2,1-4H3.
What are the key properties of tributyl 2-pentoxypropane-1,2,3-tricarboxylate?
tributyl 2-pentoxypropane-1,2,3-tricarboxylate has a molecular weight of 430.58 g/mol, XLogP of 4.74, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-pentoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 87499895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).