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

C14H24O5 — CID 88964950

IUPAC1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
SMILESCCCCOC(=O)[C@@](O)(CC=C(C)C)CC(=O)OC
InChIInChI=1S/C14H24O5/c1-5-6-9-19-13(16)14(17,8-7-11(2)3)10-12(15)18-4/h7,17H,5-6,8-10H2,1-4H3/t14-/m1/s1
InChIKeyTXNNLZBZTUUAJP-CQSZACIVSA-N
MW272.34 g/mol
LogP1.98
Rot. Bonds8

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

1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate (PubChem CID 88964950) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
PubChem CID88964950
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
SMILESCCCCOC(=O)[C@@](O)(CC=C(C)C)CC(=O)OC
InChIInChI=1S/C14H24O5/c1-5-6-9-19-13(16)14(17,8-7-11(2)3)10-12(15)18-4/h7,17H,5-6,8-10H2,1-4H3/t14-/m1/s1
InChIKeyTXNNLZBZTUUAJP-CQSZACIVSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
The IUPAC name of 1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate (CID 88964950) is 1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
The canonical SMILES for 1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate is CCCCOC(=O)[C@@](O)(CC=C(C)C)CC(=O)OC.
What is the InChIKey of 1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
The InChIKey is TXNNLZBZTUUAJP-CQSZACIVSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-6-9-19-13(16)14(17,8-7-11(2)3)10-12(15)18-4/h7,17H,5-6,8-10H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate has a molecular weight of 272.34 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate is sourced from PubChem (CID 88964950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).