1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate

C25H46O7 — CID 101279047

IUPAC1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
SMILESCCCCCCCOC(=O)CC(C(=O)OCCCCO)C(C)C(=O)OCCCCCCC
InChIInChI=1S/C25H46O7/c1-4-6-8-10-13-17-30-23(27)20-22(25(29)32-19-15-12-16-26)21(3)24(28)31-18-14-11-9-7-5-2/h21-22,26H,4-20H2,1-3H3
InChIKeyVDAWQUFNXXZNIM-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.97
Rot. Bonds21

About 1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate

1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate (PubChem CID 101279047) has the molecular formula C25H46O7 and a molecular weight of 458.64 g/mol. Its IUPAC name is 1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
PubChem CID101279047
Molecular FormulaC25H46O7
Molecular Weight458.64 g/mol
Exact Mass458.32
IUPAC Name1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
SMILESCCCCCCCOC(=O)CC(C(=O)OCCCCO)C(C)C(=O)OCCCCCCC
InChIInChI=1S/C25H46O7/c1-4-6-8-10-13-17-30-23(27)20-22(25(29)32-19-15-12-16-26)21(3)24(28)31-18-14-11-9-7-5-2/h21-22,26H,4-20H2,1-3H3
InChIKeyVDAWQUFNXXZNIM-UHFFFAOYSA-N
XLogP4.97
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.97
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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Related Compounds

1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate
CID 101278999
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate
CID 101279037
1-O,3-O-diheptyl 2-O-(2-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279023
1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate
CID 101278972
dodecyl 3-hydroxybutanoate
CID 18955122
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
CID 71420059

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate (CID 101279047) is 1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate is CCCCCCCOC(=O)CC(C(=O)OCCCCO)C(C)C(=O)OCCCCCCC.
What is the InChIKey of 1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate?
The InChIKey is VDAWQUFNXXZNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O7/c1-4-6-8-10-13-17-30-23(27)20-22(25(29)32-19-15-12-16-26)21(3)24(28)31-18-14-11-9-7-5-2/h21-22,26H,4-20H2,1-3H3.
What are the key properties of 1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate?
1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate has a molecular weight of 458.64 g/mol, XLogP of 4.97, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate is sourced from PubChem (CID 101279047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).