ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate

C14H22O3 — CID 142904017

IUPACethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
SMILESC=C/C=C(CC(=O)OCC)\C(C=O)=C/C.CC
InChIInChI=1S/C12H16O3.C2H6/c1-4-7-11(10(5-2)9-13)8-12(14)15-6-3;1-2/h4-5,7,9H,1,6,8H2,2-3H3;1-2H3/b10-5-,11-7-;
InChIKeyOSLCJRHXSLLWOC-ROMCCZDGSA-N
MW238.33 g/mol
LogP3.22
Rot. Bonds6

About ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate

ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate (PubChem CID 142904017) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate.

Molecular Properties

Compound Nameethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
PubChem CID142904017
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
SMILESC=C/C=C(CC(=O)OCC)\C(C=O)=C/C.CC
InChIInChI=1S/C12H16O3.C2H6/c1-4-7-11(10(5-2)9-13)8-12(14)15-6-3;1-2/h4-5,7,9H,1,6,8H2,2-3H3;1-2H3/b10-5-,11-7-;
InChIKeyOSLCJRHXSLLWOC-ROMCCZDGSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(E)-6-methyl-7-oxohept-5-enyl] acetate
CID 11217639
ethyl (4E)-4-methylhepta-4,6-dienoate
CID 13483539
9-Acetoxy-2,4-nonadienal
CID 73120862
Methyl 4-formylhex-4-enoate
CID 85381405
[(Z)-6-methyl-7-oxohept-5-enyl] acetate
CID 101049474
methyl (5Z,7E,9E)-11-oxoundeca-5,7,9-trienoate
CID 134886557
15-Oxo-5,9,11,13-pentadecatetraenoic acid methyl ester
CID 170905347
6-Methyl-11-oxo-undeca-5,9-dienoic acid, methyl ester
CID 5368964
ethyl (E)-7-oxohept-5-enoate
CID 11401014
pentyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 23626208
methyl (3Z)-5-formyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate
CID 89316707
Ethyl 4-ethylidenehept-5-enoate
CID 90944043

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate?
The IUPAC name of ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate (CID 142904017) is ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate.
What is the SMILES notation for ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate?
The canonical SMILES for ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate is C=C/C=C(CC(=O)OCC)\C(C=O)=C/C.CC.
What is the InChIKey of ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate?
The InChIKey is OSLCJRHXSLLWOC-ROMCCZDGSA-N. The full InChI is InChI=1S/C12H16O3.C2H6/c1-4-7-11(10(5-2)9-13)8-12(14)15-6-3;1-2/h4-5,7,9H,1,6,8H2,2-3H3;1-2H3/b10-5-,11-7-;.
What are the key properties of ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate?
ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate has a molecular weight of 238.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate is sourced from PubChem (CID 142904017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).