dimethyl octa-2,4,6-trienedioate

C10H12O4 — CID 5250542

IUPACdimethyl octa-2,4,6-trienedioate
SMILESCOC(=O)C=CC=CC=CC(=O)OC
InChIInChI=1S/C10H12O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H,1-2H3
InChIKeyIWMKVZSEKTWVJA-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.00
Rot. Bonds4

About dimethyl octa-2,4,6-trienedioate

dimethyl octa-2,4,6-trienedioate (PubChem CID 5250542) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is dimethyl octa-2,4,6-trienedioate.

Molecular Properties

Compound Namedimethyl octa-2,4,6-trienedioate
PubChem CID5250542
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namedimethyl octa-2,4,6-trienedioate
SMILESCOC(=O)C=CC=CC=CC(=O)OC
InChIInChI=1S/C10H12O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H,1-2H3
InChIKeyIWMKVZSEKTWVJA-UHFFFAOYSA-N
XLogP1.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
methyl 5-(dimethylamino)penta-2,4-dienoate
CID 85176290
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
methyl (2E,4E,6E,8E)-10-hydroxydeca-2,4,6,8-tetraenoate
CID 177407003
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
CID 160615105
CID 160615105
methyl deca-2,4,6-trienoate
CID 57131946
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901
methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
CID 5458230
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545

Frequently Asked Questions

What is the IUPAC name of dimethyl octa-2,4,6-trienedioate?
The IUPAC name of dimethyl octa-2,4,6-trienedioate (CID 5250542) is dimethyl octa-2,4,6-trienedioate.
What is the SMILES notation for dimethyl octa-2,4,6-trienedioate?
The canonical SMILES for dimethyl octa-2,4,6-trienedioate is COC(=O)C=CC=CC=CC(=O)OC.
What is the InChIKey of dimethyl octa-2,4,6-trienedioate?
The InChIKey is IWMKVZSEKTWVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H,1-2H3.
What are the key properties of dimethyl octa-2,4,6-trienedioate?
dimethyl octa-2,4,6-trienedioate has a molecular weight of 196.20 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl octa-2,4,6-trienedioate is sourced from PubChem (CID 5250542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).