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

C9H14O4 — CID 175490226

IUPAC1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
SMILESCCCOC(=O)C=C(C)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-13-8(10)6-7(2)9(11)12-3/h6H,4-5H2,1-3H3
InChIKeyWJXDDTNHGUHGIA-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds4

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

1-O-methyl 4-O-propyl 2-methylbut-2-enedioate (PubChem CID 175490226) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-O-methyl 4-O-propyl 2-methylbut-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
PubChem CID175490226
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
SMILESCCCOC(=O)C=C(C)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-13-8(10)6-7(2)9(11)12-3/h6H,4-5H2,1-3H3
InChIKeyWJXDDTNHGUHGIA-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
CID 87197934
4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903574
dimethyl 2-methylbut-2-enedioate
CID 12045
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate
CID 177013425
bis(2-chloroethyl) (E)-2-methylbut-2-enedioate
CID 87337015
dipropyl (Z)-2-iodobut-2-enedioate
CID 5359092
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propyl 2-methylbut-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-propyl 2-methylbut-2-enedioate (CID 175490226) is 1-O-methyl 4-O-propyl 2-methylbut-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-propyl 2-methylbut-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-propyl 2-methylbut-2-enedioate is CCCOC(=O)C=C(C)C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-propyl 2-methylbut-2-enedioate?
The InChIKey is WJXDDTNHGUHGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-13-8(10)6-7(2)9(11)12-3/h6H,4-5H2,1-3H3.
What are the key properties of 1-O-methyl 4-O-propyl 2-methylbut-2-enedioate?
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propyl 2-methylbut-2-enedioate is sourced from PubChem (CID 175490226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).