methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate

C23H38O6 — CID 11025986

IUPACmethyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate
SMILESCCCCCCCCCCCCC/C=C1\C(=O)O[C@@](/C=C/C(=O)OC)(CO)[C@H]1O
InChIInChI=1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-21(26)23(18-24,29-22(19)27)17-16-20(25)28-2/h15-17,21,24,26H,3-14,18H2,1-2H3/b17-16+,19-15-/t21-,23-/m0/s1
InChIKeyCJGZMECFKZTUMK-ZOGVOTJGSA-N
MW410.55 g/mol
LogP3.99
Rot. Bonds15

About methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate

methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate (PubChem CID 11025986) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate
PubChem CID11025986
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Namemethyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate
SMILESCCCCCCCCCCCCC/C=C1\C(=O)O[C@@](/C=C/C(=O)OC)(CO)[C@H]1O
InChIInChI=1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-21(26)23(18-24,29-22(19)27)17-16-20(25)28-2/h15-17,21,24,26H,3-14,18H2,1-2H3/b17-16+,19-15-/t21-,23-/m0/s1
InChIKeyCJGZMECFKZTUMK-ZOGVOTJGSA-N
XLogP3.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

(4R,5S)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 162986154
(4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991818
methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 5470635
methyl 3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 67615220
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
CID 157382791
(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
CID 162973629
4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one
CID 85079263
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl (E)-hept-2-enoate
CID 5368087
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate (CID 11025986) is methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate is CCCCCCCCCCCCC/C=C1\C(=O)O[C@@](/C=C/C(=O)OC)(CO)[C@H]1O.
What is the InChIKey of methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate?
The InChIKey is CJGZMECFKZTUMK-ZOGVOTJGSA-N. The full InChI is InChI=1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-21(26)23(18-24,29-22(19)27)17-16-20(25)28-2/h15-17,21,24,26H,3-14,18H2,1-2H3/b17-16+,19-15-/t21-,23-/m0/s1.
What are the key properties of methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate has a molecular weight of 410.55 g/mol, XLogP of 3.99, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 11025986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).