dimethyl 2-hepta-3,4-dienylpropanedioate

C12H18O4 — CID 121009606

IUPACdimethyl 2-hepta-3,4-dienylpropanedioate
SMILESCCC=C=CCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-5-6-7-8-9-10(11(13)15-2)12(14)16-3/h5,7,10H,4,8-9H2,1-3H3
InChIKeyRZJGJBUGBWORRB-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.85
Rot. Bonds6

About dimethyl 2-hepta-3,4-dienylpropanedioate

dimethyl 2-hepta-3,4-dienylpropanedioate (PubChem CID 121009606) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-hepta-3,4-dienylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-hepta-3,4-dienylpropanedioate
PubChem CID121009606
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-hepta-3,4-dienylpropanedioate
SMILESCCC=C=CCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-5-6-7-8-9-10(11(13)15-2)12(14)16-3/h5,7,10H,4,8-9H2,1-3H3
InChIKeyRZJGJBUGBWORRB-UHFFFAOYSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-octa-2,3-dienylpropanedioate
CID 11299441
methyl tetradeca-10,11-dienoate
CID 91694384
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl (Z)-2-acetylnon-6-enoate
CID 102437787
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate
CID 101474895
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hepta-3,4-dienylpropanedioate?
The IUPAC name of dimethyl 2-hepta-3,4-dienylpropanedioate (CID 121009606) is dimethyl 2-hepta-3,4-dienylpropanedioate.
What is the SMILES notation for dimethyl 2-hepta-3,4-dienylpropanedioate?
The canonical SMILES for dimethyl 2-hepta-3,4-dienylpropanedioate is CCC=C=CCCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-hepta-3,4-dienylpropanedioate?
The InChIKey is RZJGJBUGBWORRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-7-8-9-10(11(13)15-2)12(14)16-3/h5,7,10H,4,8-9H2,1-3H3.
What are the key properties of dimethyl 2-hepta-3,4-dienylpropanedioate?
dimethyl 2-hepta-3,4-dienylpropanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hepta-3,4-dienylpropanedioate is sourced from PubChem (CID 121009606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).