acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate

C20H36O9 — CID 87624602

IUPACacetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(=O)O.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H32O7.C2H4O2/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;1-2(3)4/h22H,4-14H2,1-3H3;1H3,(H,3,4)
InChIKeyGEPTXGYHCCPESU-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.62
Rot. Bonds14

About acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate

acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 87624602) has the molecular formula C20H36O9 and a molecular weight of 420.50 g/mol. Its IUPAC name is acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nameacetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID87624602
Molecular FormulaC20H36O9
Molecular Weight420.50 g/mol
Exact Mass420.24
IUPAC Nameacetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(=O)O.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H32O7.C2H4O2/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;1-2(3)4/h22H,4-14H2,1-3H3;1H3,(H,3,4)
InChIKeyGEPTXGYHCCPESU-UHFFFAOYSA-N
XLogP2.62
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 87624602) is acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate is CC(=O)O.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is GEPTXGYHCCPESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7.C2H4O2/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;1-2(3)4/h22H,4-14H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 420.50 g/mol, XLogP of 2.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 87624602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).