1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate

C8H12O4 — CID 155640793

IUPAC1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate
SMILESC=C(C)CCOC(=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-6(2)4-5-12-8(10)7(9)11-3/h1,4-5H2,2-3H3
InChIKeyZSPCJKDICWGKGW-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds3

About 1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate

1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate (PubChem CID 155640793) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate
PubChem CID155640793
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate
SMILESC=C(C)CCOC(=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-6(2)4-5-12-8(10)7(9)11-3/h1,4-5H2,2-3H3
InChIKeyZSPCJKDICWGKGW-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
3-(3-methylbut-3-enoxy)-3-oxopropanoic acid
CID 89074046
bis(3-methylbut-3-enyl) dodecanedioate
CID 142394349
methyl (2S)-2-(3-methylbut-3-enoxy)propanoate
CID 103338255
2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate
CID 146182065
1,2-dimethoxyethane;methyl 2-methylprop-2-enoate
CID 175106203
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
3,5-dioxohexyl 2-methylprop-2-enoate
CID 22149505
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
N-methoxy-4-methylpent-4-enamide
CID 135084610
dimethyl oxalate
CID 11120

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate?
The IUPAC name of 1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate (CID 155640793) is 1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate.
What is the SMILES notation for 1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate?
The canonical SMILES for 1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate is C=C(C)CCOC(=O)C(=O)OC.
What is the InChIKey of 1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate?
The InChIKey is ZSPCJKDICWGKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(2)4-5-12-8(10)7(9)11-3/h1,4-5H2,2-3H3.
What are the key properties of 1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate?
1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate is sourced from PubChem (CID 155640793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).