dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate

C12H18O4 — CID 12508690

IUPACdimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate
SMILESC=C(C)C(C)(C)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-8(2)12(3,4)9(11(14)16-6)7-10(13)15-5/h7H,1H2,2-6H3/b9-7+
InChIKeyKMNFBPDYTOPYAW-VQHVLOKHSA-N
MW226.27 g/mol
LogP1.86
Rot. Bonds4

About dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate

dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate (PubChem CID 12508690) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate
PubChem CID12508690
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate
SMILESC=C(C)C(C)(C)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-8(2)12(3,4)9(11(14)16-6)7-10(13)15-5/h7H,1H2,2-6H3/b9-7+
InChIKeyKMNFBPDYTOPYAW-VQHVLOKHSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Methyl 2-propylpent-2-enoate
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(Z)-3-methoxycarbonyl-4-methylhex-2-enoic acid
CID 155543307
methyl (1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 163189799
Ethyl (E)-7-Acetyloxy-5,5-dimethyl-2-heptenoate
CID 5468051
methyl (1Z,5E,8Z)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 21724965
methyl (1Z,3S,5E,8E)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 21724967
Methyl 4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 73831179
methyl (1E,5Z,8Z)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 101114181
methyl (1E,3S,5Z,8E)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 163003404
methyl (1E,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 163003405
methyl (1Z,3R,5Z,8Z)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 163003406

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate (CID 12508690) is dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate is C=C(C)C(C)(C)/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate?
The InChIKey is KMNFBPDYTOPYAW-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)12(3,4)9(11(14)16-6)7-10(13)15-5/h7H,1H2,2-6H3/b9-7+.
What are the key properties of dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate?
dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate has a molecular weight of 226.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2,3-dimethylbut-3-en-2-yl)but-2-enedioate is sourced from PubChem (CID 12508690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).