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

C16H26O6 — CID 88964954

IUPAC1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate
SMILESCCCCOC(=O)[C@@](CC=C(C)C)(CC(=O)OC)OC(C)=O
InChIInChI=1S/C16H26O6/c1-6-7-10-21-15(19)16(22-13(4)17,9-8-12(2)3)11-14(18)20-5/h8H,6-7,9-11H2,1-5H3/t16-/m1/s1
InChIKeyOIEQPOZDFQDUEL-MRXNPFEDSA-N
MW314.38 g/mol
LogP2.55
Rot. Bonds9

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

1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate (PubChem CID 88964954) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate
PubChem CID88964954
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate
SMILESCCCCOC(=O)[C@@](CC=C(C)C)(CC(=O)OC)OC(C)=O
InChIInChI=1S/C16H26O6/c1-6-7-10-21-15(19)16(22-13(4)17,9-8-12(2)3)11-14(18)20-5/h8H,6-7,9-11H2,1-5H3/t16-/m1/s1
InChIKeyOIEQPOZDFQDUEL-MRXNPFEDSA-N
XLogP2.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
CID 139749144
1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
CID 152523827
tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
CID 142701626
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 6432750
1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
CID 169315774
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate
CID 150228781
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 87786193
tris(8-methylnonyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 86064151
tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186210

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate?
The IUPAC name of 1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate (CID 88964954) is 1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate?
The canonical SMILES for 1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate is CCCCOC(=O)[C@@](CC=C(C)C)(CC(=O)OC)OC(C)=O.
What is the InChIKey of 1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate?
The InChIKey is OIEQPOZDFQDUEL-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-7-10-21-15(19)16(22-13(4)17,9-8-12(2)3)11-14(18)20-5/h8H,6-7,9-11H2,1-5H3/t16-/m1/s1.
What are the key properties of 1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate?
1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate has a molecular weight of 314.38 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate is sourced from PubChem (CID 88964954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).