(3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one

C18H28O2 — CID 158066903

IUPAC(3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one
SMILESCC(=O)[C@](C)(CO)CCc1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-13-7-8-15(11-16(13)17(3,4)5)9-10-18(6,12-19)14(2)20/h7-8,11,19H,9-10,12H2,1-6H3/t18-/m0/s1
InChIKeyITXNUWVVRAHXKB-SFHVURJKSA-N
MW276.42 g/mol
LogP3.81
Rot. Bonds5

About (3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one

(3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one (PubChem CID 158066903) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name(3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one
PubChem CID158066903
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one
SMILESCC(=O)[C@](C)(CO)CCc1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-13-7-8-15(11-16(13)17(3,4)5)9-10-18(6,12-19)14(2)20/h7-8,11,19H,9-10,12H2,1-6H3/t18-/m0/s1
InChIKeyITXNUWVVRAHXKB-SFHVURJKSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 158066900
4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid
CID 165058307
(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 165028153
(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
CID 167592172
5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one
CID 167681291
2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
CID 83939152
(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid
CID 163777992
(3-tert-butyl-4-methylphenyl)methanamine
CID 59108911
1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one
CID 115234974
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
CID 83939274
(3S)-5-[3-[(E)-2-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one
CID 167681294
4-(3-tert-butyl-4-methylphenyl)butanenitrile
CID 83939219

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one?
The IUPAC name of (3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one (CID 158066903) is (3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one.
What is the SMILES notation for (3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one?
The canonical SMILES for (3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one is CC(=O)[C@](C)(CO)CCc1ccc(C)c(C(C)(C)C)c1.
What is the InChIKey of (3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one?
The InChIKey is ITXNUWVVRAHXKB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28O2/c1-13-7-8-15(11-16(13)17(3,4)5)9-10-18(6,12-19)14(2)20/h7-8,11,19H,9-10,12H2,1-6H3/t18-/m0/s1.
What are the key properties of (3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one?
(3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one has a molecular weight of 276.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one is sourced from PubChem (CID 158066903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).