(4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate

C18H28O4 — CID 139928552

IUPAC(4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate
SMILESCC(C)CCCC(=O)OCc1cc(O)c(C(C)(C)C)cc1O
InChIInChI=1S/C18H28O4/c1-12(2)7-6-8-17(21)22-11-13-9-16(20)14(10-15(13)19)18(3,4)5/h9-10,12,19-20H,6-8,11H2,1-5H3
InChIKeyNRDHFDVXCOGNGA-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.26
Rot. Bonds6

About (4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate

(4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate (PubChem CID 139928552) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate.

Molecular Properties

Compound Name(4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate
PubChem CID139928552
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate
SMILESCC(C)CCCC(=O)OCc1cc(O)c(C(C)(C)C)cc1O
InChIInChI=1S/C18H28O4/c1-12(2)7-6-8-17(21)22-11-13-9-16(20)14(10-15(13)19)18(3,4)5/h9-10,12,19-20H,6-8,11H2,1-5H3
InChIKeyNRDHFDVXCOGNGA-UHFFFAOYSA-N
XLogP4.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-5-ethylbenzene-1,4-diol
CID 13097614
10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54498839
4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 54074371
hexyl 6-[2,5-dihydroxy-4-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
CID 88727908
(4-hydroxy-3-methoxyphenyl)methyl 10-methylundecanoate
CID 68603374
amino 5-methylhexanoate
CID 18970778
(2-fluorophenyl)methyl 5-aminohexanoate
CID 82847460
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
CID 86734281
[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 19968743
4-tert-butyl-6-(hydroxymethyl)benzene-1,3-diol
CID 23345326
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate?
The IUPAC name of (4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate (CID 139928552) is (4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate.
What is the SMILES notation for (4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate?
The canonical SMILES for (4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate is CC(C)CCCC(=O)OCc1cc(O)c(C(C)(C)C)cc1O.
What is the InChIKey of (4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate?
The InChIKey is NRDHFDVXCOGNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-12(2)7-6-8-17(21)22-11-13-9-16(20)14(10-15(13)19)18(3,4)5/h9-10,12,19-20H,6-8,11H2,1-5H3.
What are the key properties of (4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate?
(4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate has a molecular weight of 308.42 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,5-dihydroxyphenyl)methyl 5-methylhexanoate is sourced from PubChem (CID 139928552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).