[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate

C23H46O3 — CID 88535293

IUPAC[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC(C)(C)CCOC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C23H46O3/c1-13-20(6,7)17-23(12,21(8,9)14-2)18(24)26-22(10,11)15-16-25-19(3,4)5/h13-17H2,1-12H3
InChIKeySXHGYUVRZLHHIP-UHFFFAOYSA-N
MW370.62 g/mol
LogP6.78
Rot. Bonds10

About [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 88535293) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID88535293
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC(C)(C)CCOC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C23H46O3/c1-13-20(6,7)17-23(12,21(8,9)14-2)18(24)26-22(10,11)15-16-25-19(3,4)5/h13-17H2,1-12H3
InChIKeySXHGYUVRZLHHIP-UHFFFAOYSA-N
XLogP6.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate with MolForge

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Related Compounds

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] hydrogen carbonate
CID 88896989
4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 138551319
4-(2,2-dimethylpropyl)-2-(3-methoxy-3-methylbutoxy)-2,4,5,5-tetramethylheptan-3-one
CID 89314880
[2-methyl-4-(2-methyl-3-oxopentan-2-yl)oxybutan-2-yl] 2,2,4,4,5,5-hexamethylhexanoate
CID 166811189
tert-butyl 2-amino-2-formyl-4,4-dimethylhexanoate
CID 174373487
1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid
CID 155203543
(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4,4-trimethylhexanoate
CID 123951236
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 118450092
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-2-methylbutanoate
CID 112588233
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 89467626
1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 88895102

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 88535293) is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate is CCC(C)(C)CC(C)(C(=O)OC(C)(C)CCOC(C)(C)C)C(C)(C)CC.
What is the InChIKey of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is SXHGYUVRZLHHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3/c1-13-20(6,7)17-23(12,21(8,9)14-2)18(24)26-22(10,11)15-16-25-19(3,4)5/h13-17H2,1-12H3.
What are the key properties of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 370.62 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 88535293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).