(4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate

C18H26O3S — CID 142005736

IUPAC(4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate
SMILESCS/C=C\CC(C)CC(=O)Oc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C18H26O3S/c1-13(7-6-10-22-5)11-17(20)21-16-9-8-14(12-15(16)19)18(2,3)4/h6,8-10,12-13,19H,7,11H2,1-5H3/b10-6-
InChIKeyDAVDAWYSIWCCOM-POHAHGRESA-N
MW322.47 g/mol
LogP4.89
Rot. Bonds6

About (4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate

(4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate (PubChem CID 142005736) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is (4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate.

Molecular Properties

Compound Name(4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate
PubChem CID142005736
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Name(4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate
SMILESCS/C=C\CC(C)CC(=O)Oc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C18H26O3S/c1-13(7-6-10-22-5)11-17(20)21-16-9-8-14(12-15(16)19)18(2,3)4/h6,8-10,12-13,19H,7,11H2,1-5H3/b10-6-
InChIKeyDAVDAWYSIWCCOM-POHAHGRESA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
(2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate
CID 57205209
ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate
CID 15937351
[4-tert-butyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032215
2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid
CID 83842745
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 14832985
(4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate
CID 59969118
(4-tert-butyl-2-chlorophenyl) N,N-dimethylcarbamate
CID 102226653
1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one
CID 83935602
4-tert-butyl-2-propan-2-ylphenol;formaldehyde
CID 174874962
[2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate
CID 57181629
(2,4-ditert-butylphenyl) 5-tert-butyl-4-hydroxy-2-(3,4,4-trimethylpentyl)benzoate
CID 152602466

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate?
The IUPAC name of (4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate (CID 142005736) is (4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate.
What is the SMILES notation for (4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate?
The canonical SMILES for (4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate is CS/C=C\CC(C)CC(=O)Oc1ccc(C(C)(C)C)cc1O.
What is the InChIKey of (4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate?
The InChIKey is DAVDAWYSIWCCOM-POHAHGRESA-N. The full InChI is InChI=1S/C18H26O3S/c1-13(7-6-10-22-5)11-17(20)21-16-9-8-14(12-15(16)19)18(2,3)4/h6,8-10,12-13,19H,7,11H2,1-5H3/b10-6-.
What are the key properties of (4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate?
(4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate has a molecular weight of 322.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-hydroxyphenyl) (Z)-3-methyl-6-methylsulfanylhex-5-enoate is sourced from PubChem (CID 142005736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).