2-tert-butylphenol;cyclobutyloxymethylbenzene

C21H28O2 — CID 145450512

IUPAC2-tert-butylphenol;cyclobutyloxymethylbenzene
SMILESCC(C)(C)c1ccccc1O.c1ccc(COC2CCC2)cc1
InChIInChI=1S/C11H14O.C10H14O/c1-2-5-10(6-3-1)9-12-11-7-4-8-11;1-10(2,3)8-6-4-5-7-9(8)11/h1-3,5-6,11H,4,7-9H2;4-7,11H,1-3H3
InChIKeyFWVUIQDPDRLXTI-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.45
Rot. Bonds3

About 2-tert-butylphenol;cyclobutyloxymethylbenzene

2-tert-butylphenol;cyclobutyloxymethylbenzene (PubChem CID 145450512) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-tert-butylphenol;cyclobutyloxymethylbenzene.

Molecular Properties

Compound Name2-tert-butylphenol;cyclobutyloxymethylbenzene
PubChem CID145450512
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name2-tert-butylphenol;cyclobutyloxymethylbenzene
SMILESCC(C)(C)c1ccccc1O.c1ccc(COC2CCC2)cc1
InChIInChI=1S/C11H14O.C10H14O/c1-2-5-10(6-3-1)9-12-11-7-4-8-11;1-10(2,3)8-6-4-5-7-9(8)11/h1-3,5-6,11H,4,7-9H2;4-7,11H,1-3H3
InChIKeyFWVUIQDPDRLXTI-UHFFFAOYSA-N
XLogP5.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azane;cyclopentyloxymethylbenzene
CID 69411306
trans-(1R,3R)-3-phenylmethoxycyclohexan-1-ol
CID 14172790
cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid
CID 169144832
(4-propylcyclohexyl)oxymethylbenzene
CID 147199890
4-phenylmethoxyazepane
CID 63716383
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
(4S)-4-phenylmethoxycycloheptan-1-one
CID 124560825
4-phenylmethoxyoxane
CID 66554133
(4-ethynylcyclohexyl)oxymethylbenzene
CID 168926601
4-(4-phenylmethoxycyclohexyl)butan-2-one
CID 67412875
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylphenol;cyclobutyloxymethylbenzene?
The IUPAC name of 2-tert-butylphenol;cyclobutyloxymethylbenzene (CID 145450512) is 2-tert-butylphenol;cyclobutyloxymethylbenzene.
What is the SMILES notation for 2-tert-butylphenol;cyclobutyloxymethylbenzene?
The canonical SMILES for 2-tert-butylphenol;cyclobutyloxymethylbenzene is CC(C)(C)c1ccccc1O.c1ccc(COC2CCC2)cc1.
What is the InChIKey of 2-tert-butylphenol;cyclobutyloxymethylbenzene?
The InChIKey is FWVUIQDPDRLXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C10H14O/c1-2-5-10(6-3-1)9-12-11-7-4-8-11;1-10(2,3)8-6-4-5-7-9(8)11/h1-3,5-6,11H,4,7-9H2;4-7,11H,1-3H3.
What are the key properties of 2-tert-butylphenol;cyclobutyloxymethylbenzene?
2-tert-butylphenol;cyclobutyloxymethylbenzene has a molecular weight of 312.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylphenol;cyclobutyloxymethylbenzene is sourced from PubChem (CID 145450512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).