1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate

C21H38O5 — CID 54679374

IUPAC1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate
SMILESCCCCCCCCCCCCCC/C(C(=O)OC)=C(/O)C(=O)OCC
InChIInChI=1S/C21H38O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)25-3)19(22)21(24)26-5-2/h22H,4-17H2,1-3H3/b19-18-
InChIKeyMOYBFVUONLWFKB-HNENSFHCSA-N
MW370.53 g/mol
LogP5.63
Rot. Bonds16

About 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate

1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate (PubChem CID 54679374) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate
PubChem CID54679374
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate
SMILESCCCCCCCCCCCCCC/C(C(=O)OC)=C(/O)C(=O)OCC
InChIInChI=1S/C21H38O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)25-3)19(22)21(24)26-5-2/h22H,4-17H2,1-3H3/b19-18-
InChIKeyMOYBFVUONLWFKB-HNENSFHCSA-N
XLogP5.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ascorbyl Palmitate
CID 54680660
6-O-palmitoylascorbic acid
CID 54676825
Ascorbyl Stearate
CID 54725318
Vitamin C monostearate
CID 54676866
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate
CID 70240311
[(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675971
Ascorbyl myristate
CID 54704296
6-O-Decanoyl-L-ascorbic acid
CID 54720211
4-Hydroxy-3-octyl-2(5H)-furanone
CID 54692150
Ascorbyl monostearate
CID 54693470
L-Ascorbic acid, monooctadecanoate
CID 98045015
(palmitoyloxy)-L-ascorbic acid
CID 3034676

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate (CID 54679374) is 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate is CCCCCCCCCCCCCC/C(C(=O)OC)=C(/O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate?
The InChIKey is MOYBFVUONLWFKB-HNENSFHCSA-N. The full InChI is InChI=1S/C21H38O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)25-3)19(22)21(24)26-5-2/h22H,4-17H2,1-3H3/b19-18-.
What are the key properties of 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate?
1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate has a molecular weight of 370.53 g/mol, XLogP of 5.63, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (Z)-2-hydroxy-3-tetradecylbut-2-enedioate is sourced from PubChem (CID 54679374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).