methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate

C22H40O5 — CID 157139036

IUPACmethane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate
SMILESC.C.CC(C)OC(=O)C(O)C(C)C(C)C.CC(C)c1ccccc1C(=O)O
InChIInChI=1S/C10H20O3.C10H12O2.2CH4/c1-6(2)8(5)9(11)10(12)13-7(3)4;1-7(2)8-5-3-4-6-9(8)10(11)12;;/h6-9,11H,1-5H3;3-7H,1-2H3,(H,11,12);2*1H4
InChIKeyAJYXTMHKJZMXHH-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.37
Rot. Bonds6

About methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate

methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate (PubChem CID 157139036) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate.

Molecular Properties

Compound Namemethane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate
PubChem CID157139036
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Namemethane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate
SMILESC.C.CC(C)OC(=O)C(O)C(C)C(C)C.CC(C)c1ccccc1C(=O)O
InChIInChI=1S/C10H20O3.C10H12O2.2CH4/c1-6(2)8(5)9(11)10(12)13-7(3)4;1-7(2)8-5-3-4-6-9(8)10(11)12;;/h6-9,11H,1-5H3;3-7H,1-2H3,(H,11,12);2*1H4
InChIKeyAJYXTMHKJZMXHH-UHFFFAOYSA-N
XLogP5.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-[hydroxy-(4-propan-2-ylphenyl)methyl]benzoic acid
CID 61023494
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid
CID 115027921
calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid
CID 173417666
dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
CID 14264444
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
2-cyano-3-propan-2-ylbenzoic acid
CID 123659898
2-[methoxy(methylsulfanyl)methyl]benzoic acid
CID 66599925
2-[1-(2-bromoacetyl)oxyethyl]benzoic acid
CID 141355868

Frequently Asked Questions

What is the IUPAC name of methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate?
The IUPAC name of methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate (CID 157139036) is methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate.
What is the SMILES notation for methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate?
The canonical SMILES for methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate is C.C.CC(C)OC(=O)C(O)C(C)C(C)C.CC(C)c1ccccc1C(=O)O.
What is the InChIKey of methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate?
The InChIKey is AJYXTMHKJZMXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3.C10H12O2.2CH4/c1-6(2)8(5)9(11)10(12)13-7(3)4;1-7(2)8-5-3-4-6-9(8)10(11)12;;/h6-9,11H,1-5H3;3-7H,1-2H3,(H,11,12);2*1H4.
What are the key properties of methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate?
methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate has a molecular weight of 384.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-propan-2-ylbenzoic acid;propan-2-yl 2-hydroxy-3,4-dimethylpentanoate is sourced from PubChem (CID 157139036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).