[1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate

C14H20O5 — CID 46703872

IUPAC[1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate
SMILESC=C1CC(COC(C)=O)(COC(C)=O)CC1(C)C=O
InChIInChI=1S/C14H20O5/c1-10-5-14(8-18-11(2)16,9-19-12(3)17)6-13(10,4)7-15/h7H,1,5-6,8-9H2,2-4H3
InChIKeyJNPBTSHJNHBNEE-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.65
Rot. Bonds5

About [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate

[1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate (PubChem CID 46703872) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate.

Molecular Properties

Compound Name[1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate
PubChem CID46703872
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate
SMILESC=C1CC(COC(C)=O)(COC(C)=O)CC1(C)C=O
InChIInChI=1S/C14H20O5/c1-10-5-14(8-18-11(2)16,9-19-12(3)17)6-13(10,4)7-15/h7H,1,5-6,8-9H2,2-4H3
InChIKeyJNPBTSHJNHBNEE-UHFFFAOYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate?
The IUPAC name of [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate (CID 46703872) is [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate.
What is the SMILES notation for [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate?
The canonical SMILES for [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate is C=C1CC(COC(C)=O)(COC(C)=O)CC1(C)C=O.
What is the InChIKey of [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate?
The InChIKey is JNPBTSHJNHBNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-10-5-14(8-18-11(2)16,9-19-12(3)17)6-13(10,4)7-15/h7H,1,5-6,8-9H2,2-4H3.
What are the key properties of [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate?
[1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate has a molecular weight of 268.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(acetyloxymethyl)-3-formyl-3-methyl-4-methylidenecyclopentyl]methyl acetate is sourced from PubChem (CID 46703872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).