1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate

C16H30O2 — CID 176957976

IUPAC1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate
SMILESCCC.COc1c(C(C)(C)C)ccc(C)c1C.O
InChIInChI=1S/C13H20O.C3H8.H2O/c1-9-7-8-11(13(3,4)5)12(14-6)10(9)2;1-3-2;/h7-8H,1-6H3;3H2,1-2H3;1H2
InChIKeyIKRSLTAXRVIDRP-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.20
Rot. Bonds1

About 1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate

1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate (PubChem CID 176957976) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate.

Molecular Properties

Compound Name1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate
PubChem CID176957976
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate
SMILESCCC.COc1c(C(C)(C)C)ccc(C)c1C.O
InChIInChI=1S/C13H20O.C3H8.H2O/c1-9-7-8-11(13(3,4)5)12(14-6)10(9)2;1-3-2;/h7-8H,1-6H3;3H2,1-2H3;1H2
InChIKeyIKRSLTAXRVIDRP-UHFFFAOYSA-N
XLogP4.20
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 2-(2-methoxy-3,4-dimethylphenyl)-2-methylpropanoate
CID 103434200
1-(3-tert-butyl-2-methoxy-6-methylphenyl)ethanamine
CID 117317113
2-methoxy-1-(2-methoxy-3,4-dimethylphenyl)-1-phenylethanol
CID 103465435
1-tert-butyl-2,3-dimethoxy-4,5-dimethylbenzene
CID 173207102
1-tert-butyl-2,3,4-trimethylbenzene
CID 19367867
2-(2-methoxy-3,4-dimethylphenyl)-1-(2-methoxyethylamino)propan-2-ol
CID 103434611
2-(3-methoxy-2,4-dimethylphenyl)-2-methylpropan-1-ol
CID 117297885
2-tert-butyl-1-methoxynaphthalene
CID 169287795
4-fluoro-5-methoxy-4-(2-methoxy-3,4-dimethylphenyl)pentan-1-amine
CID 103434758
3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid
CID 117417739
1-(2-methoxy-3,4-dimethylphenyl)-2-methylbutane-1,2-diol
CID 103448788
4-tert-butyl-3-methoxybenzene-1,2-diamine
CID 141404222

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate?
The IUPAC name of 1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate (CID 176957976) is 1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate.
What is the SMILES notation for 1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate?
The canonical SMILES for 1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate is CCC.COc1c(C(C)(C)C)ccc(C)c1C.O.
What is the InChIKey of 1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate?
The InChIKey is IKRSLTAXRVIDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C3H8.H2O/c1-9-7-8-11(13(3,4)5)12(14-6)10(9)2;1-3-2;/h7-8H,1-6H3;3H2,1-2H3;1H2.
What are the key properties of 1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate?
1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate has a molecular weight of 254.41 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methoxy-3,4-dimethylbenzene;propane;hydrate is sourced from PubChem (CID 176957976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).