diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate

C22H40O5 — CID 57332857

IUPACdiethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate
SMILESCCCCCCCCCCC/C=C/C[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC
InChIInChI=1S/C22H40O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)26-5-2)20(23)22(25)27-6-3/h16-17,19-20,23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m1/s1
InChIKeyUZYKXAJZDAQMCD-QWKHPXNBSA-N
MW384.56 g/mol
LogP4.96
Rot. Bonds17

About diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate

diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate (PubChem CID 57332857) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate.

Molecular Properties

Compound Namediethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate
PubChem CID57332857
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Namediethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate
SMILESCCCCCCCCCCC/C=C/C[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC
InChIInChI=1S/C22H40O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)26-5-2)20(23)22(25)27-6-3/h16-17,19-20,23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m1/s1
InChIKeyUZYKXAJZDAQMCD-QWKHPXNBSA-N
XLogP4.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Trioleyl Citrate
CID 57508677
[(2S)-2,3-dihydroxypropyl] (Z)-20-methylhenicos-5-enoate
CID 11112414
[(2S)-2,3-dihydroxypropyl] (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
CID 10971267
Butanedioic acid, 2-(dodecen-1-yl)-, 4,4',4''-(1,2,3-propanetriyl) ester
CID 73557350
[(2S)-2,3-dihydroxypropyl] (5Z,9Z)-23-methyltetracosa-5,9-dienoate
CID 11048685
Butanedioic acid, 2-(dodecen-1-yl)-, mono(1-carboxyethyl) ester
CID 6441099
[(2S)-2,3-dihydroxypropyl] 23-methyltetracosa-5,9-dienoate
CID 162863492
[(2S)-2,3-dihydroxypropyl] 20-methylhenicos-5-enoate
CID 162918258
[(2S)-2,3-dihydroxypropyl] (2S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
CID 162977645
diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 12567690
Dioleyl malate
CID 5385640
(2S)-3-Allyl-2-hydroxysuccinic acid diethyl ester
CID 132969546

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate?
The IUPAC name of diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate (CID 57332857) is diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate.
What is the SMILES notation for diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate?
The canonical SMILES for diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate is CCCCCCCCCCC/C=C/C[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate?
The InChIKey is UZYKXAJZDAQMCD-QWKHPXNBSA-N. The full InChI is InChI=1S/C22H40O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)26-5-2)20(23)22(25)27-6-3/h16-17,19-20,23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m1/s1.
What are the key properties of diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate?
diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate has a molecular weight of 384.56 g/mol, XLogP of 4.96, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate is sourced from PubChem (CID 57332857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).