2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid

C18H20O4 — CID 68969545

IUPAC2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid
SMILESCCC(C(=O)O)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIInChI=1S/C18H20O4/c1-4-18(17(21)22,13-5-7-15(19)11(2)9-13)14-6-8-16(20)12(3)10-14/h5-10,19-20H,4H2,1-3H3,(H,21,22)
InChIKeyVLWAPEJGACGDPR-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.50
Rot. Bonds4

About 2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid

2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid (PubChem CID 68969545) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid
PubChem CID68969545
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid
SMILESCCC(C(=O)O)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIInChI=1S/C18H20O4/c1-4-18(17(21)22,13-5-7-15(19)11(2)9-13)14-6-8-16(20)12(3)10-14/h5-10,19-20H,4H2,1-3H3,(H,21,22)
InChIKeyVLWAPEJGACGDPR-UHFFFAOYSA-N
XLogP3.50
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-2-aminobutan-2-yl]-2-methylphenol
CID 131037914
4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenol
CID 71712304
ethane;4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenol
CID 142882643
2,2-bis[4-(diethylamino)phenyl]butanoic acid
CID 14227892
4-[1,1-bis(4-hydroxy-3-methylphenyl)pentyl]-2-methylphenol
CID 139775367
4-(2-hydrazinylbutan-2-yl)-2-methylphenol
CID 144756619
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
4-[3-(4-methoxyphenyl)pentan-3-yl]-2-methylphenol
CID 58775978
2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid
CID 175040042
carbanide;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;yttrium
CID 169320278
2-methyl-4-(trifluoromethyl)phenol;hydrochloride
CID 172689490
ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate
CID 174546939

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid?
The IUPAC name of 2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid (CID 68969545) is 2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid is CCC(C(=O)O)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1.
What is the InChIKey of 2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid?
The InChIKey is VLWAPEJGACGDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-18(17(21)22,13-5-7-15(19)11(2)9-13)14-6-8-16(20)12(3)10-14/h5-10,19-20H,4H2,1-3H3,(H,21,22).
What are the key properties of 2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid?
2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 68969545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).