1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate

C18H28O4 — CID 22408801

IUPAC1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(CO)OC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O4/c1-11(10-19)22-16(21)12-8-13(17(2,3)4)15(20)14(9-12)18(5,6)7/h8-9,11,19-20H,10H2,1-7H3
InChIKeyYCPREWQLIFHDAS-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.52
Rot. Bonds3

About 1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate

1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 22408801) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID22408801
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(CO)OC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O4/c1-11(10-19)22-16(21)12-8-13(17(2,3)4)15(20)14(9-12)18(5,6)7/h8-9,11,19-20H,10H2,1-7H3
InChIKeyYCPREWQLIFHDAS-UHFFFAOYSA-N
XLogP3.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 3806115
CID 153384878
CID 153384878
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
CID 161134814
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate
CID 54480918
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate
CID 142287638

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of 1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate (CID 22408801) is 1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for 1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for 1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate is CC(CO)OC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is YCPREWQLIFHDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-11(10-19)22-16(21)12-8-13(17(2,3)4)15(20)14(9-12)18(5,6)7/h8-9,11,19-20H,10H2,1-7H3.
What are the key properties of 1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate?
1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 308.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 22408801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).