ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate

C14H20O6 — CID 134980067

IUPACethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate
SMILESC=C(COC(C)=O)/C(=C\CC(=O)OCC)COC(C)=O
InChIInChI=1S/C14H20O6/c1-5-18-14(17)7-6-13(9-20-12(4)16)10(2)8-19-11(3)15/h6H,2,5,7-9H2,1,3-4H3/b13-6-
InChIKeyYWLYHGOKYSNHNP-MLPAPPSSSA-N
MW284.31 g/mol
LogP1.55
Rot. Bonds8

About ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate

ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate (PubChem CID 134980067) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate
PubChem CID134980067
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nameethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate
SMILESC=C(COC(C)=O)/C(=C\CC(=O)OCC)COC(C)=O
InChIInChI=1S/C14H20O6/c1-5-18-14(17)7-6-13(9-20-12(4)16)10(2)8-19-11(3)15/h6H,2,5,7-9H2,1,3-4H3/b13-6-
InChIKeyYWLYHGOKYSNHNP-MLPAPPSSSA-N
XLogP1.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 54275943
8-Ocimenyl acetate, (3Z,6E)-
CID 21967387
2,6-Dimethylocta-2,5,7-trien-1-yl acetate
CID 54275945
Talarodiolide
CID 146684118
Ethyl e,e-2,4-dimethylhepta-2,4-dienoate
CID 11019497
2-Methylhex-2-enyl butyrate
CID 6366000
(E)-diethyl 3-methylpent-2-enedioate
CID 1715082
3-Methylglutaconic acid methyl ethyl ester
CID 5466576
Diethyl 3-methylpent-2-enedioate
CID 253122
(E)-Geranyl 3-Methyl-3-butenate
CID 10966517
[(2E,4E)-4-methylhexa-2,4-dienyl] acetate
CID 12178567
(e)-2-Isopropyl-5-methyl-2,4-hexadienyl acetate
CID 24796076

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate?
The IUPAC name of ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate (CID 134980067) is ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate.
What is the SMILES notation for ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate?
The canonical SMILES for ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate is C=C(COC(C)=O)/C(=C\CC(=O)OCC)COC(C)=O.
What is the InChIKey of ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate?
The InChIKey is YWLYHGOKYSNHNP-MLPAPPSSSA-N. The full InChI is InChI=1S/C14H20O6/c1-5-18-14(17)7-6-13(9-20-12(4)16)10(2)8-19-11(3)15/h6H,2,5,7-9H2,1,3-4H3/b13-6-.
What are the key properties of ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate?
ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate has a molecular weight of 284.31 g/mol, XLogP of 1.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate is sourced from PubChem (CID 134980067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).