[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate

C25H46O6 — CID 102240307

IUPAC[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
SMILESCCCCCCC(=O)OCC(COC(=O)CCCCCC)COC(=O)CCCCCC
InChIInChI=1S/C25H46O6/c1-4-7-10-13-16-23(26)29-19-22(20-30-24(27)17-14-11-8-5-2)21-31-25(28)18-15-12-9-6-3/h22H,4-21H2,1-3H3
InChIKeyPTFSPOLPRIQUOD-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.14
Rot. Bonds21

About [3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate

[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate (PubChem CID 102240307) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is [3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate.

Molecular Properties

Compound Name[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
PubChem CID102240307
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
SMILESCCCCCCC(=O)OCC(COC(=O)CCCCCC)COC(=O)CCCCCC
InChIInChI=1S/C25H46O6/c1-4-7-10-13-16-23(26)29-19-22(20-30-24(27)17-14-11-8-5-2)21-31-25(28)18-15-12-9-6-3/h22H,4-21H2,1-3H3
InChIKeyPTFSPOLPRIQUOD-UHFFFAOYSA-N
XLogP6.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
CID 141314514
[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate
CID 168884640
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
2,2-diaminoethyl octadecanoate
CID 57048039
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748

Frequently Asked Questions

What is the IUPAC name of [3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate?
The IUPAC name of [3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate (CID 102240307) is [3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate.
What is the SMILES notation for [3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate?
The canonical SMILES for [3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate is CCCCCCC(=O)OCC(COC(=O)CCCCCC)COC(=O)CCCCCC.
What is the InChIKey of [3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate?
The InChIKey is PTFSPOLPRIQUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6/c1-4-7-10-13-16-23(26)29-19-22(20-30-24(27)17-14-11-8-5-2)21-31-25(28)18-15-12-9-6-3/h22H,4-21H2,1-3H3.
What are the key properties of [3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate?
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate has a molecular weight of 442.64 g/mol, XLogP of 6.14, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate is sourced from PubChem (CID 102240307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).