dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate

C14H20O4 — CID 11172793

IUPACdimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CCC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O4/c1-6-9-14(12(15)17-4,13(16)18-5)10-7-8-11(2)3/h1,8H,7,9-10H2,2-5H3
InChIKeyMJYUDOISVDVPKB-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds6

About dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate

dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate (PubChem CID 11172793) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate
PubChem CID11172793
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CCC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O4/c1-6-9-14(12(15)17-4,13(16)18-5)10-7-8-11(2)3/h1,8H,7,9-10H2,2-5H3
InChIKeyMJYUDOISVDVPKB-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate (CID 11172793) is dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate is C#CCC(CCC=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate?
The InChIKey is MJYUDOISVDVPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-6-9-14(12(15)17-4,13(16)18-5)10-7-8-11(2)3/h1,8H,7,9-10H2,2-5H3.
What are the key properties of dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate?
dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylpent-3-enyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 11172793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).