dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate

C12H20O5 — CID 164665087

IUPACdimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate
SMILESC=CC(COC(C(=O)OC)C(=O)OC)C(C)C
InChIInChI=1S/C12H20O5/c1-6-9(8(2)3)7-17-10(11(13)15-4)12(14)16-5/h6,8-10H,1,7H2,2-5H3
InChIKeyZCAUZYYFLQHNTN-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.18
Rot. Bonds7

About dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate

dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate (PubChem CID 164665087) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate
PubChem CID164665087
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namedimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate
SMILESC=CC(COC(C(=O)OC)C(=O)OC)C(C)C
InChIInChI=1S/C12H20O5/c1-6-9(8(2)3)7-17-10(11(13)15-4)12(14)16-5/h6,8-10H,1,7H2,2-5H3
InChIKeyZCAUZYYFLQHNTN-UHFFFAOYSA-N
XLogP1.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Diethyl 2-tert-butylperoxy-2-prop-2-enylpropanedioate
CID 46895892
dimethyl (7Z)-6-methyl-3,6-dihydro-2H-1,4-dioxocine-5,5-dicarboxylate
CID 10824174
Diethyl 2-methoxy-2-prop-2-enylpropanedioate
CID 14605472
2-Acetylpent-4-enyl 2-methoxypropanoate
CID 59857912
Diethyl 2-but-3-enoxypropanedioate
CID 88610894
Dipropan-2-yl 2-but-3-en-2-ylpropanedioate
CID 103972646
diethyl 2-[[(2S)-2,3-dihydrofuran-2-yl]methoxy]propanedioate
CID 134336028
Methyl 2-(2-methylpent-4-enoxy)propanoate
CID 140254776
Diethyl 2-pent-4-enoyloxypropanedioate
CID 145795329
Dimethyl 2-methyl-2-pent-4-enoyloxypropanedioate
CID 145795334
Ethyl 2-ethoxy-3-methylpent-4-enoate
CID 174276089
1-O-ethyl 3-O-methyl 2-but-3-enoxy-2-methylpropanedioate
CID 10489621

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate?
The IUPAC name of dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate (CID 164665087) is dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate.
What is the SMILES notation for dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate?
The canonical SMILES for dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate is C=CC(COC(C(=O)OC)C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate?
The InChIKey is ZCAUZYYFLQHNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-9(8(2)3)7-17-10(11(13)15-4)12(14)16-5/h6,8-10H,1,7H2,2-5H3.
What are the key properties of dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate?
dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate is sourced from PubChem (CID 164665087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).