diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate

C18H28O4 — CID 101198584

IUPACdiethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-6-10-11-15(5)12-14-18(13-7-2,16(19)21-8-3)17(20)22-9-4/h2,12H,6,8-11,13-14H2,1,3-5H3/b15-12+
InChIKeyJNPDFGZVEYHZDF-NTCAYCPXSA-N
MW308.42 g/mol
LogP3.65
Rot. Bonds10

About diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate

diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 101198584) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID101198584
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namediethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-6-10-11-15(5)12-14-18(13-7-2,16(19)21-8-3)17(20)22-9-4/h2,12H,6,8-11,13-14H2,1,3-5H3/b15-12+
InChIKeyJNPDFGZVEYHZDF-NTCAYCPXSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl (but-3-en-1-yl)(propargyl)malonate
CID 10777193
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
CID 101111971
Diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate
CID 101198580
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
CID 102377337
Diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
CID 10934406

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate (CID 101198584) is diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C(\C)CCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is JNPDFGZVEYHZDF-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H28O4/c1-6-10-11-15(5)12-14-18(13-7-2,16(19)21-8-3)17(20)22-9-4/h2,12H,6,8-11,13-14H2,1,3-5H3/b15-12+.
What are the key properties of diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate?
diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 101198584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).