[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate

C19H30O6 — CID 23158847

IUPAC[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
SMILESCCC(COC=O)(COC(=O)C1CCCC1)COC(=O)C1CCCC1
InChIInChI=1S/C19H30O6/c1-2-19(11-23-14-20,12-24-17(21)15-7-3-4-8-15)13-25-18(22)16-9-5-6-10-16/h14-16H,2-13H2,1H3
InChIKeySOWHEIBGKJPGGU-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.02
Rot. Bonds10

About [2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate

[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate (PubChem CID 23158847) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is [2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
PubChem CID23158847
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
SMILESCCC(COC=O)(COC(=O)C1CCCC1)COC(=O)C1CCCC1
InChIInChI=1S/C19H30O6/c1-2-19(11-23-14-20,12-24-17(21)15-7-3-4-8-15)13-25-18(22)16-9-5-6-10-16/h14-16H,2-13H2,1H3
InChIKeySOWHEIBGKJPGGU-UHFFFAOYSA-N
XLogP3.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
CID 170682343
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
CID 23550610
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid
CID 167364137
(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate
CID 175142808
[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate
CID 140775011
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
hydroxymethyl cyclobutanecarboxylate
CID 137371714
2-oxoethyl cyclobutanecarboxylate
CID 155591676

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate?
The IUPAC name of [2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate (CID 23158847) is [2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate.
What is the SMILES notation for [2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate?
The canonical SMILES for [2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate is CCC(COC=O)(COC(=O)C1CCCC1)COC(=O)C1CCCC1.
What is the InChIKey of [2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate?
The InChIKey is SOWHEIBGKJPGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6/c1-2-19(11-23-14-20,12-24-17(21)15-7-3-4-8-15)13-25-18(22)16-9-5-6-10-16/h14-16H,2-13H2,1H3.
What are the key properties of [2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate?
[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate has a molecular weight of 354.44 g/mol, XLogP of 3.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate is sourced from PubChem (CID 23158847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).