(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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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).