4-O-butyl 1-O-methyl 2-methylbut-2-enedioate

C10H16O4 — CID 175490219

IUPAC4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
SMILESCCCCOC(=O)C=C(C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-5-6-14-9(11)7-8(2)10(12)13-3/h7H,4-6H2,1-3H3
InChIKeyUYLVLEKVMZBIKE-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds5

About 4-O-butyl 1-O-methyl 2-methylbut-2-enedioate

4-O-butyl 1-O-methyl 2-methylbut-2-enedioate (PubChem CID 175490219) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 4-O-butyl 1-O-methyl 2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
PubChem CID175490219
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
SMILESCCCCOC(=O)C=C(C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-5-6-14-9(11)7-8(2)10(12)13-3/h7H,4-6H2,1-3H3
InChIKeyUYLVLEKVMZBIKE-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903574
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
CID 139903679
butyl 3-hydroxybut-2-enoate
CID 86173564
dimethyl 2-methylbut-2-enedioate
CID 12045
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
CID 174870644
1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139804937
1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
CID 139903653
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329

Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-methyl 2-methylbut-2-enedioate?
The IUPAC name of 4-O-butyl 1-O-methyl 2-methylbut-2-enedioate (CID 175490219) is 4-O-butyl 1-O-methyl 2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-butyl 1-O-methyl 2-methylbut-2-enedioate?
The canonical SMILES for 4-O-butyl 1-O-methyl 2-methylbut-2-enedioate is CCCCOC(=O)C=C(C)C(=O)OC.
What is the InChIKey of 4-O-butyl 1-O-methyl 2-methylbut-2-enedioate?
The InChIKey is UYLVLEKVMZBIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-5-6-14-9(11)7-8(2)10(12)13-3/h7H,4-6H2,1-3H3.
What are the key properties of 4-O-butyl 1-O-methyl 2-methylbut-2-enedioate?
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-methyl 2-methylbut-2-enedioate is sourced from PubChem (CID 175490219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).