[3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate

C25H44O6 — CID 175138708

IUPAC[3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate
SMILESCCCCCC(CCC)CC1(OC(=O)CC)CC(OC(=O)CC)CC(OC(=O)CC)C1
InChIInChI=1S/C25H44O6/c1-6-11-12-14-19(13-7-2)16-25(31-24(28)10-5)17-20(29-22(26)8-3)15-21(18-25)30-23(27)9-4/h19-21H,6-18H2,1-5H3
InChIKeyOOSZWJHSGPSBAI-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.89
Rot. Bonds14

About [3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate

[3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate (PubChem CID 175138708) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is [3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate.

Molecular Properties

Compound Name[3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate
PubChem CID175138708
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name[3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate
SMILESCCCCCC(CCC)CC1(OC(=O)CC)CC(OC(=O)CC)CC(OC(=O)CC)C1
InChIInChI=1S/C25H44O6/c1-6-11-12-14-19(13-7-2)16-25(31-24(28)10-5)17-20(29-22(26)8-3)15-21(18-25)30-23(27)9-4/h19-21H,6-18H2,1-5H3
InChIKeyOOSZWJHSGPSBAI-UHFFFAOYSA-N
XLogP5.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.89
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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Frequently Asked Questions

What is the IUPAC name of [3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate?
The IUPAC name of [3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate (CID 175138708) is [3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate.
What is the SMILES notation for [3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate?
The canonical SMILES for [3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate is CCCCCC(CCC)CC1(OC(=O)CC)CC(OC(=O)CC)CC(OC(=O)CC)C1.
What is the InChIKey of [3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate?
The InChIKey is OOSZWJHSGPSBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6/c1-6-11-12-14-19(13-7-2)16-25(31-24(28)10-5)17-20(29-22(26)8-3)15-21(18-25)30-23(27)9-4/h19-21H,6-18H2,1-5H3.
What are the key properties of [3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate?
[3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate has a molecular weight of 440.62 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-di(propanoyloxy)-3-(2-propylheptyl)cyclohexyl] propanoate is sourced from PubChem (CID 175138708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).