[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate

C17H26O5 — CID 10852454

IUPAC[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1(CO)C/C(=C/C=C(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C17H26O5/c1-11(2)15(12(3)4)7-6-14-8-17(9-18,22-16(14)20)10-21-13(5)19/h6-7,11-12,18H,8-10H2,1-5H3/b14-6-
InChIKeyOFYCUSOHEDNJOT-NSIKDUERSA-N
MW310.39 g/mol
LogP2.39
Rot. Bonds6

About [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate

[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate (PubChem CID 10852454) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate
PubChem CID10852454
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1(CO)C/C(=C/C=C(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C17H26O5/c1-11(2)15(12(3)4)7-6-14-8-17(9-18,22-16(14)20)10-21-13(5)19/h6-7,11-12,18H,8-10H2,1-5H3/b14-6-
InChIKeyOFYCUSOHEDNJOT-NSIKDUERSA-N
XLogP2.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]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 [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate (CID 10852454) is [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate is CC(=O)OCC1(CO)C/C(=C/C=C(C(C)C)C(C)C)C(=O)O1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate?
The InChIKey is OFYCUSOHEDNJOT-NSIKDUERSA-N. The full InChI is InChI=1S/C17H26O5/c1-11(2)15(12(3)4)7-6-14-8-17(9-18,22-16(14)20)10-21-13(5)19/h6-7,11-12,18H,8-10H2,1-5H3/b14-6-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate?
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate has a molecular weight of 310.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl acetate is sourced from PubChem (CID 10852454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).