ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate

C13H22O4 — CID 143962984

IUPACethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate
SMILESC/C=C\C(OCC(=O)OC)=C(\C=O)CC.CC
InChIInChI=1S/C11H16O4.C2H6/c1-4-6-10(9(5-2)7-12)15-8-11(13)14-3;1-2/h4,6-7H,5,8H2,1-3H3;1-2H3/b6-4-,10-9-;
InChIKeyWJAUJSGAHGCBHD-FZCVCVDZSA-N
MW242.31 g/mol
LogP2.64
Rot. Bonds6

About ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate

ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate (PubChem CID 143962984) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate.

Molecular Properties

Compound Nameethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate
PubChem CID143962984
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate
SMILESC/C=C\C(OCC(=O)OC)=C(\C=O)CC.CC
InChIInChI=1S/C11H16O4.C2H6/c1-4-6-10(9(5-2)7-12)15-8-11(13)14-3;1-2/h4,6-7H,5,8H2,1-3H3;1-2H3/b6-4-,10-9-;
InChIKeyWJAUJSGAHGCBHD-FZCVCVDZSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
Citreopyrone C
CID 10678671
Iso-arabidopaldehyde
CID 102515091
Arabidopaldehyde
CID 102515159
Ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate
CID 14516685
diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate
CID 14183977
Ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate
CID 45076193
propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
CID 102250135
methyl (2E,4Z,6S)-6-methoxy-2-methyl-7-oxohepta-2,4-dienoate
CID 134866453
propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate
CID 135084469
Crotonaldehyde.ethyl sorbate.(e,e)-2,4-hexadienal
CID 155804029
Ethyl 3-methyl-6-oxopyran-2-carboxylate
CID 164685513

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate?
The IUPAC name of ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate (CID 143962984) is ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate.
What is the SMILES notation for ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate?
The canonical SMILES for ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate is C/C=C\C(OCC(=O)OC)=C(\C=O)CC.CC.
What is the InChIKey of ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate?
The InChIKey is WJAUJSGAHGCBHD-FZCVCVDZSA-N. The full InChI is InChI=1S/C11H16O4.C2H6/c1-4-6-10(9(5-2)7-12)15-8-11(13)14-3;1-2/h4,6-7H,5,8H2,1-3H3;1-2H3/b6-4-,10-9-;.
What are the key properties of ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate?
ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate has a molecular weight of 242.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(2Z,4Z)-5-formylhepta-2,4-dien-4-yl]oxyacetate is sourced from PubChem (CID 143962984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).