5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C22H36O6 — CID 59881137

IUPAC5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESC=CCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCC=CC)C(=O)OC
InChIInChI=1S/C22H36O6/c1-9-12-14-28-19(25)21(6,11-3)16-22(7,18(24)26-8)15-20(4,5)17(23)27-13-10-2/h9-10,12H,2,11,13-16H2,1,3-8H3
InChIKeyRZBQRFCBKGPBBZ-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.24
Rot. Bonds12

About 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 59881137) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID59881137
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESC=CCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCC=CC)C(=O)OC
InChIInChI=1S/C22H36O6/c1-9-12-14-28-19(25)21(6,11-3)16-22(7,18(24)26-8)15-20(4,5)17(23)27-13-10-2/h9-10,12H,2,11,13-16H2,1,3-8H3
InChIKeyRZBQRFCBKGPBBZ-UHFFFAOYSA-N
XLogP4.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Related Compounds

1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 58112337
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 20643559
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
2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid
CID 54366588
1-O-methyl 5-O-[2-(2,2,2-tribromoacetyl)oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 20741150
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344

Frequently Asked Questions

What is the IUPAC name of 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 59881137) is 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is C=CCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCC=CC)C(=O)OC.
What is the InChIKey of 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is RZBQRFCBKGPBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-9-12-14-28-19(25)21(6,11-3)16-22(7,18(24)26-8)15-20(4,5)17(23)27-13-10-2/h9-10,12H,2,11,13-16H2,1,3-8H3.
What are the key properties of 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 396.52 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59881137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).