[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate

C21H36O5 — CID 44562009

IUPAC[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)C(CC)CCCC)OC1=O
InChIInChI=1S/C21H36O5/c1-4-7-9-10-11-13-18-14-21(15-22,26-20(18)24)16-25-19(23)17(6-3)12-8-5-2/h13,17,22H,4-12,14-16H2,1-3H3/b18-13-
InChIKeyOPTBYOCIOURYNC-AQTBWJFISA-N
MW368.51 g/mol
LogP4.32
Rot. Bonds13

About [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate

[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate (PubChem CID 44562009) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate.

Molecular Properties

Compound Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
PubChem CID44562009
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)C(CC)CCCC)OC1=O
InChIInChI=1S/C21H36O5/c1-4-7-9-10-11-13-18-14-21(15-22,26-20(18)24)16-25-19(23)17(6-3)12-8-5-2/h13,17,22H,4-12,14-16H2,1-3H3/b18-13-
InChIKeyOPTBYOCIOURYNC-AQTBWJFISA-N
XLogP4.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate 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)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate?
The IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate (CID 44562009) is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate.
What is the SMILES notation for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate?
The canonical SMILES for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate is CCCCCC/C=C1/CC(CO)(COC(=O)C(CC)CCCC)OC1=O.
What is the InChIKey of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate?
The InChIKey is OPTBYOCIOURYNC-AQTBWJFISA-N. The full InChI is InChI=1S/C21H36O5/c1-4-7-9-10-11-13-18-14-21(15-22,26-20(18)24)16-25-19(23)17(6-3)12-8-5-2/h13,17,22H,4-12,14-16H2,1-3H3/b18-13-.
What are the key properties of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate?
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate has a molecular weight of 368.51 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate is sourced from PubChem (CID 44562009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).