ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate

C28H50O5 — CID 10895932

IUPACethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
SMILESCCCCCCCCCC/C=C\CC[C@H]1OC(C)(C)O[C@@H]1CC[C@@H]1O[C@@H]1CCC(=O)OCC
InChIInChI=1S/C28H50O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-25-26(33-28(3,4)32-25)20-19-23-24(31-23)21-22-27(29)30-6-2/h15-16,23-26H,5-14,17-22H2,1-4H3/b16-15-/t23-,24+,25+,26+/m0/s1
InChIKeyCSZNAVSNYRPOGV-NQGCTNJQSA-N
MW466.70 g/mol
LogP7.26
Rot. Bonds19

About ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate

ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate (PubChem CID 10895932) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
PubChem CID10895932
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Nameethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
SMILESCCCCCCCCCC/C=C\CC[C@H]1OC(C)(C)O[C@@H]1CC[C@@H]1O[C@@H]1CCC(=O)OCC
InChIInChI=1S/C28H50O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-25-26(33-28(3,4)32-25)20-19-23-24(31-23)21-22-27(29)30-6-2/h15-16,23-26H,5-14,17-22H2,1-4H3/b16-15-/t23-,24+,25+,26+/m0/s1
InChIKeyCSZNAVSNYRPOGV-NQGCTNJQSA-N
XLogP7.26
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate with MolForge

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Related Compounds

4(5)-EpDPE methyl ester
CID 14428012
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z)-octadec-9-enoate
CID 14866490
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 21159825
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
[(4S,5S)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11338910
(3aR,8S,10Z,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11545476
[(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate
CID 123474037
[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate
CID 134851702
[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate
CID 134939602
(3aR,8S,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 134974587
Epoxy 1,6-hexanediol dioleate
CID 172876509
methyl 3-[(2S,3R)-3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate
CID 35026173

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate (CID 10895932) is ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate is CCCCCCCCCC/C=C\CC[C@H]1OC(C)(C)O[C@@H]1CC[C@@H]1O[C@@H]1CCC(=O)OCC.
What is the InChIKey of ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate?
The InChIKey is CSZNAVSNYRPOGV-NQGCTNJQSA-N. The full InChI is InChI=1S/C28H50O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-25-26(33-28(3,4)32-25)20-19-23-24(31-23)21-22-27(29)30-6-2/h15-16,23-26H,5-14,17-22H2,1-4H3/b16-15-/t23-,24+,25+,26+/m0/s1.
What are the key properties of ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate?
ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate has a molecular weight of 466.70 g/mol, XLogP of 7.26, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate is sourced from PubChem (CID 10895932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).