dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate

C17H20O4 — CID 154710908

IUPACdimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
SMILESC#C/C(C)=C\CC(C/C=C(/C)C#C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H20O4/c1-7-13(3)9-11-17(15(18)20-5,16(19)21-6)12-10-14(4)8-2/h1-2,9-10H,11-12H2,3-6H3/b13-9-,14-10-
InChIKeyVUUANWGYBAQXQH-FOIMCPNXSA-N
MW288.34 g/mol
LogP2.26
Rot. Bonds6

About dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate

dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate (PubChem CID 154710908) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
PubChem CID154710908
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namedimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
SMILESC#C/C(C)=C\CC(C/C=C(/C)C#C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H20O4/c1-7-13(3)9-11-17(15(18)20-5,16(19)21-6)12-10-14(4)8-2/h1-2,9-10H,11-12H2,3-6H3/b13-9-,14-10-
InChIKeyVUUANWGYBAQXQH-FOIMCPNXSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
CID 11149483
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
CID 10426635
5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-yne
CID 54291517
(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid
CID 100942599
methyl 2,2,5-trimethylhex-4-enoate
CID 550269
dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 102244041
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate
CID 24809222

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate (CID 154710908) is dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate is C#C/C(C)=C\CC(C/C=C(/C)C#C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate?
The InChIKey is VUUANWGYBAQXQH-FOIMCPNXSA-N. The full InChI is InChI=1S/C17H20O4/c1-7-13(3)9-11-17(15(18)20-5,16(19)21-6)12-10-14(4)8-2/h1-2,9-10H,11-12H2,3-6H3/b13-9-,14-10-.
What are the key properties of dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate?
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate has a molecular weight of 288.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate is sourced from PubChem (CID 154710908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).