2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene

C27H50O2 — CID 141204509

IUPAC2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCCCC(CC)(CO)CO
InChIInChI=1S/C18H30.C9H20O2/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;1-3-5-6-9(4-2,7-10)8-11/h10-12H,1-9H3;10-11H,3-8H2,1-2H3
InChIKeyJGGBTSFPTHWQCJ-UHFFFAOYSA-N
MW406.70 g/mol
LogP7.14
Rot. Bonds6

About 2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene

2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene (PubChem CID 141204509) has the molecular formula C27H50O2 and a molecular weight of 406.70 g/mol. Its IUPAC name is 2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene.

Molecular Properties

Compound Name2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene
PubChem CID141204509
Molecular FormulaC27H50O2
Molecular Weight406.70 g/mol
Exact Mass406.38
IUPAC Name2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCCCC(CC)(CO)CO
InChIInChI=1S/C18H30.C9H20O2/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;1-3-5-6-9(4-2,7-10)8-11/h10-12H,1-9H3;10-11H,3-8H2,1-2H3
InChIKeyJGGBTSFPTHWQCJ-UHFFFAOYSA-N
XLogP7.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-2-ethylpropane-1,3-diol
CID 87084275
2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
CID 87459267
2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
CID 157049942
2-(2,2-dimethylpropyl)-2-ethylhexan-1-ol
CID 156689440
2-butyl-2-ethyl-5,5-dimethylhexan-1-ol
CID 66057661
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
2-[(dimethylamino)methyl]-2-ethylhexan-1-ol
CID 18990769
2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
CID 18718422
2-butyl-2-ethyl-4,4-dimethylhexan-1-ol
CID 156689242
2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol
CID 88623677
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol
CID 161043370

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene?
The IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene (CID 141204509) is 2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene.
What is the SMILES notation for 2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene?
The canonical SMILES for 2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene is CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCCCC(CC)(CO)CO.
What is the InChIKey of 2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene?
The InChIKey is JGGBTSFPTHWQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C9H20O2/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;1-3-5-6-9(4-2,7-10)8-11/h10-12H,1-9H3;10-11H,3-8H2,1-2H3.
What are the key properties of 2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene?
2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene has a molecular weight of 406.70 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene is sourced from PubChem (CID 141204509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).