1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate

C13H22O4 — CID 91692698

IUPAC1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C13H22O4/c1-5-6-9-16-12(14)7-8-13(15)17-11(4)10(2)3/h5,10-11H,1,6-9H2,2-4H3
InChIKeyQJUBXZHVTFKCOP-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.47
Rot. Bonds8

About 1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate

1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate (PubChem CID 91692698) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate
PubChem CID91692698
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C13H22O4/c1-5-6-9-16-12(14)7-8-13(15)17-11(4)10(2)3/h5,10-11H,1,6-9H2,2-4H3
InChIKeyQJUBXZHVTFKCOP-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

But-3-en-1-yl 2-methylbutanoate
CID 58752957
Succinic acid, di(but-3-en-1-yl) ester
CID 91692453
Succinic acid, hex-4-yn-3-yl but-3-en-1-yl ester
CID 91692550
Succinic acid, 2-methylpent-3-yl but-3-en-1-yl ester
CID 91692699
Succinic acid, isohexyl pent-4-enyl ester
CID 91694457
Succinic acid, isobutyl 3-methylbut-3-enyl ester
CID 91694465
Succinic acid, 3-methylbut-2-yl 3-methylbut-3-en-1-yl ester
CID 91694814
Succinic acid, 2-methylpent-3-yl pent-4-en-1-yl ester
CID 91694820
Succinic acid, 3-methylbut-2-yl pent-4-en-1-yl ester
CID 91694848
Succinic acid, 2-methylpent-3-yl pent-4-en-2-yl ester
CID 91694905
Succinic acid, di(pent-4-en-2-yl) ester
CID 91695037
Succinic acid, 3-methylbut-2-yl pent-4-en-2-yl ester
CID 91695773

Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
The IUPAC name of 1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate (CID 91692698) is 1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate.
What is the SMILES notation for 1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
The canonical SMILES for 1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate is C=CCCOC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
The InChIKey is QJUBXZHVTFKCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-9-16-12(14)7-8-13(15)17-11(4)10(2)3/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of 1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-enyl 4-O-(3-methylbutan-2-yl) butanedioate is sourced from PubChem (CID 91692698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).