trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate

C30H56O7 — CID 140598512

IUPACtrioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCC(C)OC(=O)CC(O)(CC(=O)OC(C)CCCCCC)C(=O)OC(C)CCCCCC
InChIInChI=1S/C30H56O7/c1-7-10-13-16-19-24(4)35-27(31)22-30(34,29(33)37-26(6)21-18-15-12-9-3)23-28(32)36-25(5)20-17-14-11-8-2/h24-26,34H,7-23H2,1-6H3
InChIKeyRFUVZVOWLTZYBP-UHFFFAOYSA-N
MW528.77 g/mol
LogP7.20
Rot. Bonds23

About trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate

trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 140598512) has the molecular formula C30H56O7 and a molecular weight of 528.77 g/mol. Its IUPAC name is trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID140598512
Molecular FormulaC30H56O7
Molecular Weight528.77 g/mol
Exact Mass528.40
IUPAC Nametrioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCC(C)OC(=O)CC(O)(CC(=O)OC(C)CCCCCC)C(=O)OC(C)CCCCCC
InChIInChI=1S/C30H56O7/c1-7-10-13-16-19-24(4)35-27(31)22-30(34,29(33)37-26(6)21-18-15-12-9-3)23-28(32)36-25(5)20-17-14-11-8-2/h24-26,34H,7-23H2,1-6H3
InChIKeyRFUVZVOWLTZYBP-UHFFFAOYSA-N
XLogP7.20
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 57.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate (CID 140598512) is trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCC(C)OC(=O)CC(O)(CC(=O)OC(C)CCCCCC)C(=O)OC(C)CCCCCC.
What is the InChIKey of trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is RFUVZVOWLTZYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O7/c1-7-10-13-16-19-24(4)35-27(31)22-30(34,29(33)37-26(6)21-18-15-12-9-3)23-28(32)36-25(5)20-17-14-11-8-2/h24-26,34H,7-23H2,1-6H3.
What are the key properties of trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate?
trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 528.77 g/mol, XLogP of 7.20, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trioctan-2-yl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 140598512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).