1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate

C15H26O4 — CID 58112337

IUPAC1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESC=CCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OC
InChIInChI=1S/C15H26O4/c1-7-9-10-19-12(16)14(3,4)11-15(5,8-2)13(17)18-6/h7H,1,8-11H2,2-6H3
InChIKeyAWSWSAFPLICVJX-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.11
Rot. Bonds8

About 1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 58112337) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID58112337
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESC=CCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OC
InChIInChI=1S/C15H26O4/c1-7-9-10-19-12(16)14(3,4)11-15(5,8-2)13(17)18-6/h7H,1,8-11H2,2-6H3
InChIKeyAWSWSAFPLICVJX-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.11
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

1-O-methyl 5-O-[2-(2,2,2-tribromoacetyl)oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 20741150
5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59881137
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
2-but-3-enylperoxyethyl 2,2-dimethylbutanoate
CID 58716051
1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 20643559
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
but-3-enyl 2-hydroxy-2-methylpropanoate
CID 18413295
methane;1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 159055104
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
1-O-(2-hydroxyethyl) 5-O-(2,2,2-tribromoethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 59343000

Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 58112337) is 1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate is C=CCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OC.
What is the InChIKey of 1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is AWSWSAFPLICVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-9-10-19-12(16)14(3,4)11-15(5,8-2)13(17)18-6/h7H,1,8-11H2,2-6H3.
What are the key properties of 1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.11, 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 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 58112337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).