3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate

C34H62O8 — CID 21014875

IUPAC3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCC)C(CC(=O)OCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C34H62O8/c1-5-9-13-16-18-21-24-40-32(36)28-30(34(38)42-26-22-17-14-10-6-2)29(27-31(35)39-23-19-12-8-4)33(37)41-25-20-15-11-7-3/h29-30H,5-28H2,1-4H3
InChIKeySEZNPTXQSPFRAT-UHFFFAOYSA-N
MW598.86 g/mol
LogP8.27
Rot. Bonds29

About 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate

3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate (PubChem CID 21014875) has the molecular formula C34H62O8 and a molecular weight of 598.86 g/mol. Its IUPAC name is 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Name3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
PubChem CID21014875
Molecular FormulaC34H62O8
Molecular Weight598.86 g/mol
Exact Mass598.44
IUPAC Name3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCC)C(CC(=O)OCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C34H62O8/c1-5-9-13-16-18-21-24-40-32(36)28-30(34(38)42-26-22-17-14-10-6-2)29(27-31(35)39-23-19-12-8-4)33(37)41-25-20-15-11-7-3/h29-30H,5-28H2,1-4H3
InChIKeySEZNPTXQSPFRAT-UHFFFAOYSA-N
XLogP8.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.86
LogP ≤ 58.27
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'}

Analyze 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate with MolForge

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Related Compounds

1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047
dodecyl 3-hydroxybutanoate
CID 18955122
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate
CID 101278999
nonyl 3-methylbutanoate
CID 5463914
dihexyl 2-ethylbutanedioate
CID 138539583
trioctyl henicosane-1,4,5-tricarboxylate
CID 139924400
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
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
(2-dodecoxy-2-oxoethyl)azanium
CID 123138381

Frequently Asked Questions

What is the IUPAC name of 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate?
The IUPAC name of 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate (CID 21014875) is 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate.
What is the SMILES notation for 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate?
The canonical SMILES for 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCC)C(CC(=O)OCCCCC)C(=O)OCCCCCC.
What is the InChIKey of 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate?
The InChIKey is SEZNPTXQSPFRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O8/c1-5-9-13-16-18-21-24-40-32(36)28-30(34(38)42-26-22-17-14-10-6-2)29(27-31(35)39-23-19-12-8-4)33(37)41-25-20-15-11-7-3/h29-30H,5-28H2,1-4H3.
What are the key properties of 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate?
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate has a molecular weight of 598.86 g/mol, XLogP of 8.27, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 21014875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).