dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate

C13H18O4 — CID 12772403

IUPACdimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
SMILESC=C(C)/C=C/C1C(C)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O4/c1-8(2)6-7-10-9(3)13(10,11(14)16-4)12(15)17-5/h6-7,9-10H,1H2,2-5H3/b7-6+
InChIKeyDZXREVHZJHISCI-VOTSOKGWSA-N
MW238.28 g/mol
LogP1.72
Rot. Bonds4

About dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate (PubChem CID 12772403) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
PubChem CID12772403
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
SMILESC=C(C)/C=C/C1C(C)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O4/c1-8(2)6-7-10-9(3)13(10,11(14)16-4)12(15)17-5/h6-7,9-10H,1H2,2-5H3/b7-6+
InChIKeyDZXREVHZJHISCI-VOTSOKGWSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate (CID 12772403) is dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate is C=C(C)/C=C/C1C(C)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is DZXREVHZJHISCI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)6-7-10-9(3)13(10,11(14)16-4)12(15)17-5/h6-7,9-10H,1H2,2-5H3/b7-6+.
What are the key properties of dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 12772403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).