1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate

C10H16O4 — CID 11106360

IUPAC1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate
SMILESCOC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C10H16O4/c1-8(2)6-7-14-10(12)5-4-9(11)13-3/h6H,4-5,7H2,1-3H3
InChIKeyRHBYMQYSIHMTOS-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds5

About 1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate

1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 11106360) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate
PubChem CID11106360
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate
SMILESCOC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C10H16O4/c1-8(2)6-7-14-10(12)5-4-9(11)13-3/h6H,4-5,7H2,1-3H3
InChIKeyRHBYMQYSIHMTOS-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Butanoic acid, 3-methyl-, 3-methyl-2-butenyl ester
CID 9855586
Butanoic acid, 3-methyl-2-buten-1-yl ester
CID 530923
1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 88940706
3-Methylbut-2-enyl 2-methylbutyrate
CID 3019774
Succinic acid, 3-methylbut-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91694916
Succinic acid, 3-methylbut-2-en-1-yl 2,2,3,3,3-pentafluoropropyl ester
CID 91695300
Succinic acid, 3-methylbut-2-en-1-yl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91695323
Succinic acid, 3-methylbut-2-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91734925
Succinic acid, 3-methylbut-2-en-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742232
(E)-2-Methyl-2-butenyl butyrate
CID 56936000
Succinic acid, di(3-methylbut-2-en-1-yl) ester
CID 91698623
4-(3-Methylbut-2-enyloxy)-4-oxobutanoic acid
CID 141051196

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate (CID 11106360) is 1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate is COC(=O)CCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is RHBYMQYSIHMTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-8(2)6-7-14-10(12)5-4-9(11)13-3/h6H,4-5,7H2,1-3H3.
What are the key properties of 1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate?
1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate 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 1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 11106360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).