diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate

C22H34O5 — CID 10926959

IUPACdiethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate
SMILESCCCCC/C=C\CC(O)/C=C/C=C/C=C\C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H34O5/c1-4-7-8-9-10-13-16-19(23)17-14-11-12-15-18-20(21(24)26-5-2)22(25)27-6-3/h10-15,17-20,23H,4-9,16H2,1-3H3/b12-11+,13-10-,17-14+,18-15-
InChIKeyJCGDYEBXVDKZRI-BQZRFQIRSA-N
MW378.51 g/mol
LogP4.28
Rot. Bonds14

About diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate

diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate (PubChem CID 10926959) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate
PubChem CID10926959
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namediethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate
SMILESCCCCC/C=C\CC(O)/C=C/C=C/C=C\C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H34O5/c1-4-7-8-9-10-13-16-19(23)17-14-11-12-15-18-20(21(24)26-5-2)22(25)27-6-3/h10-15,17-20,23H,4-9,16H2,1-3H3/b12-11+,13-10-,17-14+,18-15-
InChIKeyJCGDYEBXVDKZRI-BQZRFQIRSA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate 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

ethyl (5Z,9E,11E,14E)-8-hydroxy-13-oxoicosa-5,9,11,14-tetraenoate
CID 14775050
(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxy-N,N-dimethylicosa-6,8,10,14-tetraenamide
CID 35024613
(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
CID 163195148
(4Z,6E,10Z,12E,16Z)-8,14-dihydroxydocosa-4,6,10,12,16-pentaenoic acid
CID 11667680
(4Z,6E,10Z,12Z,16Z)-8,14-dihydroxydocosa-4,6,10,12,16-pentaenoic acid
CID 25020398
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157003580
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157003996
(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 53480358
(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 6610237
(2Z,5Z,7E,11Z,14Z)-9-hydroxyicosa-2,5,7,11,14-pentaenoic acid
CID 14056119
(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268
7-hydroxydocosa-4,8,10,13,16-pentaenoic acid
CID 73021200

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate?
The IUPAC name of diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate (CID 10926959) is diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate?
The canonical SMILES for diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate is CCCCC/C=C\CC(O)/C=C/C=C/C=C\C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate?
The InChIKey is JCGDYEBXVDKZRI-BQZRFQIRSA-N. The full InChI is InChI=1S/C22H34O5/c1-4-7-8-9-10-13-16-19(23)17-14-11-12-15-18-20(21(24)26-5-2)22(25)27-6-3/h10-15,17-20,23H,4-9,16H2,1-3H3/b12-11+,13-10-,17-14+,18-15-.
What are the key properties of diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate?
diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate has a molecular weight of 378.51 g/mol, XLogP of 4.28, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1Z,3E,5E,9Z)-7-hydroxypentadeca-1,3,5,9-tetraenyl]propanedioate is sourced from PubChem (CID 10926959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).