dimethyl 2-(4-methylpent-3-enyl)propanedioate

C11H18O4 — CID 71348601

IUPACdimethyl 2-(4-methylpent-3-enyl)propanedioate
SMILESCOC(=O)C(CCC=C(C)C)C(=O)OC
InChIInChI=1S/C11H18O4/c1-8(2)6-5-7-9(10(12)14-3)11(13)15-4/h6,9H,5,7H2,1-4H3
InChIKeyWMQLNHWSOHDPCD-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds5

About dimethyl 2-(4-methylpent-3-enyl)propanedioate

dimethyl 2-(4-methylpent-3-enyl)propanedioate (PubChem CID 71348601) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl 2-(4-methylpent-3-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methylpent-3-enyl)propanedioate
PubChem CID71348601
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl 2-(4-methylpent-3-enyl)propanedioate
SMILESCOC(=O)C(CCC=C(C)C)C(=O)OC
InChIInChI=1S/C11H18O4/c1-8(2)6-5-7-9(10(12)14-3)11(13)15-4/h6,9H,5,7H2,1-4H3
InChIKeyWMQLNHWSOHDPCD-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
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'}

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Related Compounds

dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
methyl (4E)-2-acetyl-5-(hydroxymethyl)-9-methyldeca-4,8-dienoate
CID 10635613
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943
methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate
CID 166542020
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 5-methylhex-4-enoate
CID 10909672
diethyl 2-(5-methylhex-4-enyl)propanedioate
CID 10999682
methyl 2,10-dimethyl-3-oxoundec-9-enoate
CID 549709
dimethyl 2-hepta-3,4-dienylpropanedioate
CID 121009606
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxypropanoate
CID 58292406

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylpent-3-enyl)propanedioate?
The IUPAC name of dimethyl 2-(4-methylpent-3-enyl)propanedioate (CID 71348601) is dimethyl 2-(4-methylpent-3-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-methylpent-3-enyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-methylpent-3-enyl)propanedioate is COC(=O)C(CCC=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-methylpent-3-enyl)propanedioate?
The InChIKey is WMQLNHWSOHDPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(2)6-5-7-9(10(12)14-3)11(13)15-4/h6,9H,5,7H2,1-4H3.
What are the key properties of dimethyl 2-(4-methylpent-3-enyl)propanedioate?
dimethyl 2-(4-methylpent-3-enyl)propanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 5 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)propanedioate is sourced from PubChem (CID 71348601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).