dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate

C11H18O4 — CID 10822516

IUPACdimethyl 2-(2-methylpent-1-en-3-yl)propanedioate
SMILESC=C(C)C(CC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-6-8(7(2)3)9(10(12)14-4)11(13)15-5/h8-9H,2,6H2,1,3-5H3
InChIKeyRDKDPILRVVGLBI-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.55
Rot. Bonds5

About dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate

dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate (PubChem CID 10822516) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylpent-1-en-3-yl)propanedioate
PubChem CID10822516
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl 2-(2-methylpent-1-en-3-yl)propanedioate
SMILESC=C(C)C(CC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-6-8(7(2)3)9(10(12)14-4)11(13)15-5/h8-9H,2,6H2,1,3-5H3
InChIKeyRDKDPILRVVGLBI-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate?
The IUPAC name of dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate (CID 10822516) is dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate is C=C(C)C(CC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate?
The InChIKey is RDKDPILRVVGLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-8(7(2)3)9(10(12)14-4)11(13)15-5/h8-9H,2,6H2,1,3-5H3.
What are the key properties of dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate?
dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylpent-1-en-3-yl)propanedioate is sourced from PubChem (CID 10822516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).