ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate

C10H16O4 — CID 142523941

IUPACethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate
SMILESCC.COC(=O)/C(C)=C/C=C\OC=O
InChIInChI=1S/C8H10O4.C2H6/c1-7(8(10)11-2)4-3-5-12-6-9;1-2/h3-6H,1-2H3;1-2H3/b5-3-,7-4+;
InChIKeyUNNKSVYBLPMKJH-JQEBEGLOSA-N
MW200.23 g/mol
LogP1.82
Rot. Bonds4

About ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate

ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate (PubChem CID 142523941) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate
PubChem CID142523941
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate
SMILESCC.COC(=O)/C(C)=C/C=C\OC=O
InChIInChI=1S/C8H10O4.C2H6/c1-7(8(10)11-2)4-3-5-12-6-9;1-2/h3-6H,1-2H3;1-2H3/b5-3-,7-4+;
InChIKeyUNNKSVYBLPMKJH-JQEBEGLOSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.82
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 (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
CID 11051871
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
dimethyl 2-(formyloxymethylidene)propanedioate
CID 54473959
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 174385206
[(1Z,3Z)-4-formyloxybuta-1,3-dienyl] formate
CID 87622234
methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
CID 87948961
methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate
CID 177478152
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
dimethyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate
CID 135008119

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate?
The IUPAC name of ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate (CID 142523941) is ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate.
What is the SMILES notation for ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate?
The canonical SMILES for ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate is CC.COC(=O)/C(C)=C/C=C\OC=O.
What is the InChIKey of ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate?
The InChIKey is UNNKSVYBLPMKJH-JQEBEGLOSA-N. The full InChI is InChI=1S/C8H10O4.C2H6/c1-7(8(10)11-2)4-3-5-12-6-9;1-2/h3-6H,1-2H3;1-2H3/b5-3-,7-4+;.
What are the key properties of ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate?
ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate has a molecular weight of 200.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 142523941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).