diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate

C14H24O5 — CID 10516330

IUPACdiethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate
SMILESCCOC(=O)C(CC/C=C/[C@@H](O)CC)C(=O)OCC
InChIInChI=1S/C14H24O5/c1-4-11(15)9-7-8-10-12(13(16)18-5-2)14(17)19-6-3/h7,9,11-12,15H,4-6,8,10H2,1-3H3/b9-7+/t11-/m0/s1
InChIKeyGPBIMHZTZSGSLQ-DJYGCBNOSA-N
MW272.34 g/mol
LogP1.84
Rot. Bonds9

About diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate

diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate (PubChem CID 10516330) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate
PubChem CID10516330
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namediethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate
SMILESCCOC(=O)C(CC/C=C/[C@@H](O)CC)C(=O)OCC
InChIInChI=1S/C14H24O5/c1-4-11(15)9-7-8-10-12(13(16)18-5-2)14(17)19-6-3/h7,9,11-12,15H,4-6,8,10H2,1-3H3/b9-7+/t11-/m0/s1
InChIKeyGPBIMHZTZSGSLQ-DJYGCBNOSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Xhugxcvnagwncv-varvqhausa-
CID 11194986
Qbmoxzaunmftmz-fvoaxitgsa-
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Cubensic acid
CID 11606134
3,7,11,15-Tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
CID 73027129
4-Hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione
CID 85092674
Decarestrictine H
CID 101635653
Dendrodolide G
CID 139585365
Dendrodolide F
CID 139587617
Gliomacid B
CID 139590656
Graphostromol J
CID 146682842
Decarestrictine C1
CID 156583153
Decarestrictine C2
CID 156583154

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate (CID 10516330) is diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate is CCOC(=O)C(CC/C=C/[C@@H](O)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate?
The InChIKey is GPBIMHZTZSGSLQ-DJYGCBNOSA-N. The full InChI is InChI=1S/C14H24O5/c1-4-11(15)9-7-8-10-12(13(16)18-5-2)14(17)19-6-3/h7,9,11-12,15H,4-6,8,10H2,1-3H3/b9-7+/t11-/m0/s1.
What are the key properties of diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate?
diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate has a molecular weight of 272.34 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E,5S)-5-hydroxyhept-3-enyl]propanedioate is sourced from PubChem (CID 10516330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).