2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride

C22H39ClO2 — CID 70357884

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride
SMILESCCCCC(CO)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC.Cl
InChIInChI=1S/C22H38O2.ClH/c1-8-11-12-18(16-23)24-20-14-13-17(21(4,5)9-2)15-19(20)22(6,7)10-3;/h13-15,18,23H,8-12,16H2,1-7H3;1H
InChIKeyAFXKAFOPBAFGPA-UHFFFAOYSA-N
MW371.01 g/mol
LogP6.41
Rot. Bonds10

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride (PubChem CID 70357884) has the molecular formula C22H39ClO2 and a molecular weight of 371.01 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride
PubChem CID70357884
Molecular FormulaC22H39ClO2
Molecular Weight371.01 g/mol
Exact Mass370.26
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride
SMILESCCCCC(CO)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC.Cl
InChIInChI=1S/C22H38O2.ClH/c1-8-11-12-18(16-23)24-20-14-13-17(21(4,5)9-2)15-19(20)22(6,7)10-3;/h13-15,18,23H,8-12,16H2,1-7H3;1H
InChIKeyAFXKAFOPBAFGPA-UHFFFAOYSA-N
XLogP6.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.01
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
N-(3-amino-4-hydroxyphenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-hydroxyhexanamide
CID 57203285
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride
CID 56606464
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
1-methyl-2,4-bis(2-methylbutan-2-yl)benzene
CID 20667880
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
N-[4-acetyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanamide
CID 59837158
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride (CID 70357884) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride is CCCCC(CO)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC.Cl.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride?
The InChIKey is AFXKAFOPBAFGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2.ClH/c1-8-11-12-18(16-23)24-20-14-13-17(21(4,5)9-2)15-19(20)22(6,7)10-3;/h13-15,18,23H,8-12,16H2,1-7H3;1H.
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride has a molecular weight of 371.01 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride is sourced from PubChem (CID 70357884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).