2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C19H27NO2 — CID 117485716

IUPAC2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C19H27NO2/c1-17(2,3)12-18(4,5)14-7-8-16(22)15(11-14)19(20-13-21)9-6-10-19/h7-8,11,22H,6,9-10,12H2,1-5H3
InChIKeyFXDVKLJLHPDRFG-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.82
Rot. Bonds4

About 2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 117485716) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID117485716
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C19H27NO2/c1-17(2,3)12-18(4,5)14-7-8-16(22)15(11-14)19(20-13-21)9-6-10-19/h7-8,11,22H,6,9-10,12H2,1-5H3
InChIKeyFXDVKLJLHPDRFG-UHFFFAOYSA-N
XLogP4.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117464016
5-tert-butyl-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117407484
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117440456
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
CID 117399515
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol
CID 117438700
2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
CID 117402312
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol
CID 117433843

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 117485716) is 2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(C2(N=C=O)CCC2)c1.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is FXDVKLJLHPDRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-17(2,3)12-18(4,5)14-7-8-16(22)15(11-14)19(20-13-21)9-6-10-19/h7-8,11,22H,6,9-10,12H2,1-5H3.
What are the key properties of 2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 301.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 117485716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).