1,3-bis(2-methylbutan-2-yl)benzene;phenol

C22H32O — CID 175328016

IUPAC1,3-bis(2-methylbutan-2-yl)benzene;phenol
SMILESCCC(C)(C)c1cccc(C(C)(C)CC)c1.Oc1ccccc1
InChIInChI=1S/C16H26.C6H6O/c1-7-15(3,4)13-10-9-11-14(12-13)16(5,6)8-2;7-6-4-2-1-3-5-6/h9-12H,7-8H2,1-6H3;1-5,7H
InChIKeyYZGANMDCNLDASH-UHFFFAOYSA-N
MW312.50 g/mol
LogP6.45
Rot. Bonds4

About 1,3-bis(2-methylbutan-2-yl)benzene;phenol

1,3-bis(2-methylbutan-2-yl)benzene;phenol (PubChem CID 175328016) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is 1,3-bis(2-methylbutan-2-yl)benzene;phenol.

Molecular Properties

Compound Name1,3-bis(2-methylbutan-2-yl)benzene;phenol
PubChem CID175328016
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name1,3-bis(2-methylbutan-2-yl)benzene;phenol
SMILESCCC(C)(C)c1cccc(C(C)(C)CC)c1.Oc1ccccc1
InChIInChI=1S/C16H26.C6H6O/c1-7-15(3,4)13-10-9-11-14(12-13)16(5,6)8-2;7-6-4-2-1-3-5-6/h9-12H,7-8H2,1-6H3;1-5,7H
InChIKeyYZGANMDCNLDASH-UHFFFAOYSA-N
XLogP6.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

formic acid;2-methylbutan-2-ylbenzene
CID 158175832
benzene;phenol;propane
CID 157176896
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CID 145284163
4-[2-[3,5-bis[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol;phenol
CID 160835894
1,3-bis(2-phenylbutan-2-yl)benzene;methane
CID 144908035
phenol;4-(2,3,3-trimethylpentan-2-yl)phenol
CID 66744963
methanol;phenol;propane
CID 91268562
3-(2-phenylpropan-2-yloxy)phenol
CID 54130894
4-(2-methylbutan-2-yl)-2-phenyldiazenylphenol
CID 141107541
3-[[4-(2-methylbutan-2-yl)phenoxy]methyl]phenol
CID 70563194
3-(2-methyl-1-methylsulfonylpropan-2-yl)phenol
CID 115036820
4-[2,6-dimethyl-4-(2-methylbutan-2-yl)phenyl]phenol
CID 174821051

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylbutan-2-yl)benzene;phenol?
The IUPAC name of 1,3-bis(2-methylbutan-2-yl)benzene;phenol (CID 175328016) is 1,3-bis(2-methylbutan-2-yl)benzene;phenol.
What is the SMILES notation for 1,3-bis(2-methylbutan-2-yl)benzene;phenol?
The canonical SMILES for 1,3-bis(2-methylbutan-2-yl)benzene;phenol is CCC(C)(C)c1cccc(C(C)(C)CC)c1.Oc1ccccc1.
What is the InChIKey of 1,3-bis(2-methylbutan-2-yl)benzene;phenol?
The InChIKey is YZGANMDCNLDASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C6H6O/c1-7-15(3,4)13-10-9-11-14(12-13)16(5,6)8-2;7-6-4-2-1-3-5-6/h9-12H,7-8H2,1-6H3;1-5,7H.
What are the key properties of 1,3-bis(2-methylbutan-2-yl)benzene;phenol?
1,3-bis(2-methylbutan-2-yl)benzene;phenol has a molecular weight of 312.50 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylbutan-2-yl)benzene;phenol is sourced from PubChem (CID 175328016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).