1-benzyl-2,3-dibutylbenzene;phenol

C27H34O — CID 174805048

IUPAC1-benzyl-2,3-dibutylbenzene;phenol
SMILESCCCCc1cccc(Cc2ccccc2)c1CCCC.Oc1ccccc1
InChIInChI=1S/C21H28.C6H6O/c1-3-5-13-19-14-10-15-20(21(19)16-6-4-2)17-18-11-8-7-9-12-18;7-6-4-2-1-3-5-6/h7-12,14-15H,3-6,13,16-17H2,1-2H3;1-5,7H
InChIKeyAZAVKFXVAHWJNI-UHFFFAOYSA-N
MW374.57 g/mol
LogP7.35
Rot. Bonds8

About 1-benzyl-2,3-dibutylbenzene;phenol

1-benzyl-2,3-dibutylbenzene;phenol (PubChem CID 174805048) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-benzyl-2,3-dibutylbenzene;phenol.

Molecular Properties

Compound Name1-benzyl-2,3-dibutylbenzene;phenol
PubChem CID174805048
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name1-benzyl-2,3-dibutylbenzene;phenol
SMILESCCCCc1cccc(Cc2ccccc2)c1CCCC.Oc1ccccc1
InChIInChI=1S/C21H28.C6H6O/c1-3-5-13-19-14-10-15-20(21(19)16-6-4-2)17-18-11-8-7-9-12-18;7-6-4-2-1-3-5-6/h7-12,14-15H,3-6,13,16-17H2,1-2H3;1-5,7H
InChIKeyAZAVKFXVAHWJNI-UHFFFAOYSA-N
XLogP7.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-2,3-dipropylbenzene
CID 22920914
1,2,3-tributylbenzene;hydrate
CID 172716323
1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene
CID 173103678
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-benzyl-3-butyl-5-phenylphenol
CID 122215944
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
2-butyl-3-hexylphenol
CID 141346396
1-butyl-4-methylbenzene;phenol
CID 174834955
3-butyl-2-hexylphenol
CID 66867063

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dibutylbenzene;phenol?
The IUPAC name of 1-benzyl-2,3-dibutylbenzene;phenol (CID 174805048) is 1-benzyl-2,3-dibutylbenzene;phenol.
What is the SMILES notation for 1-benzyl-2,3-dibutylbenzene;phenol?
The canonical SMILES for 1-benzyl-2,3-dibutylbenzene;phenol is CCCCc1cccc(Cc2ccccc2)c1CCCC.Oc1ccccc1.
What is the InChIKey of 1-benzyl-2,3-dibutylbenzene;phenol?
The InChIKey is AZAVKFXVAHWJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28.C6H6O/c1-3-5-13-19-14-10-15-20(21(19)16-6-4-2)17-18-11-8-7-9-12-18;7-6-4-2-1-3-5-6/h7-12,14-15H,3-6,13,16-17H2,1-2H3;1-5,7H.
What are the key properties of 1-benzyl-2,3-dibutylbenzene;phenol?
1-benzyl-2,3-dibutylbenzene;phenol has a molecular weight of 374.57 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dibutylbenzene;phenol is sourced from PubChem (CID 174805048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).