dimethyl (2E,6E)-3-methylocta-2,6-dienedioate

C11H16O4 — CID 15749232

IUPACdimethyl (2E,6E)-3-methylocta-2,6-dienedioate
SMILESCOC(=O)/C=C/CC/C(C)=C/C(=O)OC
InChIInChI=1S/C11H16O4/c1-9(8-11(13)15-3)6-4-5-7-10(12)14-2/h5,7-8H,4,6H2,1-3H3/b7-5+,9-8+
InChIKeyZRNGJQHOHPHVRY-ZIRGRKGMSA-N
MW212.25 g/mol
LogP1.62
Rot. Bonds5

About dimethyl (2E,6E)-3-methylocta-2,6-dienedioate

dimethyl (2E,6E)-3-methylocta-2,6-dienedioate (PubChem CID 15749232) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is dimethyl (2E,6E)-3-methylocta-2,6-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,6E)-3-methylocta-2,6-dienedioate
PubChem CID15749232
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namedimethyl (2E,6E)-3-methylocta-2,6-dienedioate
SMILESCOC(=O)/C=C/CC/C(C)=C/C(=O)OC
InChIInChI=1S/C11H16O4/c1-9(8-11(13)15-3)6-4-5-7-10(12)14-2/h5,7-8H,4,6H2,1-3H3/b7-5+,9-8+
InChIKeyZRNGJQHOHPHVRY-ZIRGRKGMSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-oxohept-2-enoate
CID 71404113
methyl 8-oxonon-2-enoate
CID 587965
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
CID 24976790
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
methyl (Z)-5-iodopent-2-enoate
CID 101257877
methyl (E)-6-oxohex-2-enoate
CID 11804854
methyl (E)-5-methoxypent-2-enoate
CID 11116178
methyl (E)-hept-2-enoate
CID 5368087
methyl hex-2-enoate;zinc
CID 173338317
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
methyl (Z)-5-(dimethylamino)pent-2-enoate
CID 117272420

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,6E)-3-methylocta-2,6-dienedioate?
The IUPAC name of dimethyl (2E,6E)-3-methylocta-2,6-dienedioate (CID 15749232) is dimethyl (2E,6E)-3-methylocta-2,6-dienedioate.
What is the SMILES notation for dimethyl (2E,6E)-3-methylocta-2,6-dienedioate?
The canonical SMILES for dimethyl (2E,6E)-3-methylocta-2,6-dienedioate is COC(=O)/C=C/CC/C(C)=C/C(=O)OC.
What is the InChIKey of dimethyl (2E,6E)-3-methylocta-2,6-dienedioate?
The InChIKey is ZRNGJQHOHPHVRY-ZIRGRKGMSA-N. The full InChI is InChI=1S/C11H16O4/c1-9(8-11(13)15-3)6-4-5-7-10(12)14-2/h5,7-8H,4,6H2,1-3H3/b7-5+,9-8+.
What are the key properties of dimethyl (2E,6E)-3-methylocta-2,6-dienedioate?
dimethyl (2E,6E)-3-methylocta-2,6-dienedioate has a molecular weight of 212.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,6E)-3-methylocta-2,6-dienedioate is sourced from PubChem (CID 15749232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).