dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate

C11H16O4 — CID 11735989

IUPACdimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate
SMILESC=C=C(C)C(C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-6-7(2)8(3)9(10(12)14-4)11(13)15-5/h8-9H,1H2,2-5H3
InChIKeyKBAUWUGPILLFCP-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.32
Rot. Bonds4

About dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate

dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate (PubChem CID 11735989) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate
PubChem CID11735989
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate
SMILESC=C=C(C)C(C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-6-7(2)8(3)9(10(12)14-4)11(13)15-5/h8-9H,1H2,2-5H3
InChIKeyKBAUWUGPILLFCP-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate (CID 11735989) is dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate is C=C=C(C)C(C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate?
The InChIKey is KBAUWUGPILLFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-7(2)8(3)9(10(12)14-4)11(13)15-5/h8-9H,1H2,2-5H3.
What are the key properties of dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate?
dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate has a molecular weight of 212.24 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylpenta-3,4-dien-2-yl)propanedioate is sourced from PubChem (CID 11735989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).