(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid

C17H25NO4 — CID 174570996

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid
SMILESCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.N=C=O
InChIInChI=1S/C16H24O3.CHNO/c1-10(17)19-11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7;2-1-3/h8-9,18H,1-7H3;2H
InChIKeyLHZASONBBSULNP-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.81
Rot. Bonds1

About (3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid

(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid (PubChem CID 174570996) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid
PubChem CID174570996
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid
SMILESCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.N=C=O
InChIInChI=1S/C16H24O3.CHNO/c1-10(17)19-11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7;2-1-3/h8-9,18H,1-7H3;2H
InChIKeyLHZASONBBSULNP-UHFFFAOYSA-N
XLogP3.81
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
4-acetyloxy-2,6-ditert-butylbenzenesulfonate
CID 177105500
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164
2,6-ditert-butyl-4-methoxyphenol
CID 10269
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one
CID 117345137
(3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate
CID 163483131
(3,5-ditert-butyl-4-hydroxyphenyl) tricyclo[2.1.1.11,3]heptane-3-carboxylate
CID 90893036
[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate
CID 88504067

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid (CID 174570996) is (3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid is CC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.N=C=O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid?
The InChIKey is LHZASONBBSULNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3.CHNO/c1-10(17)19-11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7;2-1-3/h8-9,18H,1-7H3;2H.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid?
(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid has a molecular weight of 307.39 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid is sourced from PubChem (CID 174570996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).