1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol

C22H30O5 — CID 143777978

IUPAC1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol
SMILESCC(=O)c1cc(C(C)C)c(O)cc1O.CCCC(C)c1ccc(O)cc1O
InChIInChI=1S/C11H14O3.C11H16O2/c1-6(2)8-4-9(7(3)12)11(14)5-10(8)13;1-3-4-8(2)10-6-5-9(12)7-11(10)13/h4-6,13-14H,1-3H3;5-8,12-13H,3-4H2,1-2H3
InChIKeyLKKHEXJWCIHBBF-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.43
Rot. Bonds5

About 1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol

1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol (PubChem CID 143777978) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol
PubChem CID143777978
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol
SMILESCC(=O)c1cc(C(C)C)c(O)cc1O.CCCC(C)c1ccc(O)cc1O
InChIInChI=1S/C11H14O3.C11H16O2/c1-6(2)8-4-9(7(3)12)11(14)5-10(8)13;1-3-4-8(2)10-6-5-9(12)7-11(10)13/h4-6,13-14H,1-3H3;5-8,12-13H,3-4H2,1-2H3
InChIKeyLKKHEXJWCIHBBF-UHFFFAOYSA-N
XLogP5.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-hexan-2-ylbenzene-1,3-diol
CID 66695243
ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate
CID 137352793
2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetic acid
CID 137352305
ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate
CID 137352856
(2,4-dihydroxyphenyl)-(2,4-dihydroxy-5-propan-2-ylbenzenecarbothioyl)sulfinylmethanethione
CID 136503436
4-nonadecan-5-ylbenzene-1,3-diol
CID 171063201
4-[2,5-di(pentan-2-yl)phenyl]phenol
CID 174791331
2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate
CID 146523999
ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate
CID 142486312
4-[(E)-but-2-en-2-yl]-6-propan-2-ylbenzene-1,3-diol
CID 143589079
4-(2,6-dimethylheptan-4-yl)benzene-1,3-diol
CID 25177607
1-(5-ethyl-2-propan-2-ylphenyl)ethanone
CID 117281997

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol?
The IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol (CID 143777978) is 1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol?
The canonical SMILES for 1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol is CC(=O)c1cc(C(C)C)c(O)cc1O.CCCC(C)c1ccc(O)cc1O.
What is the InChIKey of 1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol?
The InChIKey is LKKHEXJWCIHBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C11H16O2/c1-6(2)8-4-9(7(3)12)11(14)5-10(8)13;1-3-4-8(2)10-6-5-9(12)7-11(10)13/h4-6,13-14H,1-3H3;5-8,12-13H,3-4H2,1-2H3.
What are the key properties of 1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol?
1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol has a molecular weight of 374.48 g/mol, XLogP of 5.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 143777978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).