3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol

C13H18O3 — CID 87904637

IUPAC3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol
SMILESCC(C)Cc1cc(O)cc(OCC2CO2)c1
InChIInChI=1S/C13H18O3/c1-9(2)3-10-4-11(14)6-12(5-10)15-7-13-8-16-13/h4-6,9,13-14H,3,7-8H2,1-2H3
InChIKeyRSNZEMOGAVQRJC-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.37
Rot. Bonds5

About 3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol

3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol (PubChem CID 87904637) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol
PubChem CID87904637
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol
SMILESCC(C)Cc1cc(O)cc(OCC2CO2)c1
InChIInChI=1S/C13H18O3/c1-9(2)3-10-4-11(14)6-12(5-10)15-7-13-8-16-13/h4-6,9,13-14H,3,7-8H2,1-2H3
InChIKeyRSNZEMOGAVQRJC-UHFFFAOYSA-N
XLogP2.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
3-(2-methylpropoxy)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174368785
2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
CID 43175697
2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane
CID 91501744
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(3,5-dibromophenoxy)methyl]oxirane
CID 101286971
4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane
CID 162006543
2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane
CID 123926439
2-amino-5-(oxiran-2-ylmethoxy)phenol
CID 142227282
3-[2-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol
CID 162758464

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol?
The IUPAC name of 3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol (CID 87904637) is 3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol.
What is the SMILES notation for 3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol?
The canonical SMILES for 3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol is CC(C)Cc1cc(O)cc(OCC2CO2)c1.
What is the InChIKey of 3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol?
The InChIKey is RSNZEMOGAVQRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)3-10-4-11(14)6-12(5-10)15-7-13-8-16-13/h4-6,9,13-14H,3,7-8H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol?
3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol has a molecular weight of 222.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol is sourced from PubChem (CID 87904637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).