methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate

C25H40O10 — CID 629306

IUPACmethyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate
SMILESCOC(=O)CCC1C(OC(C)=O)CC(OC(C)=O)C1CCC(CCCCCOC(C)=O)OC(C)=O
InChIInChI=1S/C25H40O10/c1-16(26)32-14-8-6-7-9-20(33-17(2)27)10-11-21-22(12-13-25(30)31-5)24(35-19(4)29)15-23(21)34-18(3)28/h20-24H,6-15H2,1-5H3
InChIKeyASYXZUZBXQYYQY-UHFFFAOYSA-N
MW500.59 g/mol
LogP3.27
Rot. Bonds15

About methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate

methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate (PubChem CID 629306) has the molecular formula C25H40O10 and a molecular weight of 500.59 g/mol. Its IUPAC name is methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate
PubChem CID629306
Molecular FormulaC25H40O10
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Namemethyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate
SMILESCOC(=O)CCC1C(OC(C)=O)CC(OC(C)=O)C1CCC(CCCCCOC(C)=O)OC(C)=O
InChIInChI=1S/C25H40O10/c1-16(26)32-14-8-6-7-9-20(33-17(2)27)10-11-21-22(12-13-25(30)31-5)24(35-19(4)29)15-23(21)34-18(3)28/h20-24H,6-15H2,1-5H3
InChIKeyASYXZUZBXQYYQY-UHFFFAOYSA-N
XLogP3.27
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate?
The IUPAC name of methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate (CID 629306) is methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate.
What is the SMILES notation for methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate?
The canonical SMILES for methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate is COC(=O)CCC1C(OC(C)=O)CC(OC(C)=O)C1CCC(CCCCCOC(C)=O)OC(C)=O.
What is the InChIKey of methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate?
The InChIKey is ASYXZUZBXQYYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O10/c1-16(26)32-14-8-6-7-9-20(33-17(2)27)10-11-21-22(12-13-25(30)31-5)24(35-19(4)29)15-23(21)34-18(3)28/h20-24H,6-15H2,1-5H3.
What are the key properties of methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate?
methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate has a molecular weight of 500.59 g/mol, XLogP of 3.27, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-diacetyloxy-2-(3,8-diacetyloxyoctyl)cyclopentyl]propanoate is sourced from PubChem (CID 629306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).