6-(3-tert-butylphenoxy)hexan-3-ol

C16H26O2 — CID 106802689

IUPAC6-(3-tert-butylphenoxy)hexan-3-ol
SMILESCCC(O)CCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H26O2/c1-5-14(17)9-7-11-18-15-10-6-8-13(12-15)16(2,3)4/h6,8,10,12,14,17H,5,7,9,11H2,1-4H3
InChIKeyYXSHWJYLPWMTNO-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.91
Rot. Bonds6

About 6-(3-tert-butylphenoxy)hexan-3-ol

6-(3-tert-butylphenoxy)hexan-3-ol (PubChem CID 106802689) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 6-(3-tert-butylphenoxy)hexan-3-ol.

Molecular Properties

Compound Name6-(3-tert-butylphenoxy)hexan-3-ol
PubChem CID106802689
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name6-(3-tert-butylphenoxy)hexan-3-ol
SMILESCCC(O)CCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H26O2/c1-5-14(17)9-7-11-18-15-10-6-8-13(12-15)16(2,3)4/h6,8,10,12,14,17H,5,7,9,11H2,1-4H3
InChIKeyYXSHWJYLPWMTNO-UHFFFAOYSA-N
XLogP3.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3-fluorophenoxy)hexan-3-ol
CID 106802653
4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine
CID 10313625
(2S)-4-(3-tert-butylphenoxy)butan-2-amine
CID 39245152
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889
3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile
CID 174619722
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
1-amino-4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 64815058
2-(3-tert-butylphenoxy)-N,N-diethylethanamine
CID 20619676
1-(3-tert-butylphenoxy)-4-methylpentan-3-one
CID 39351110
2-amino-6-(3-tert-butylphenoxy)-2-methylhexan-1-ol
CID 64807091
4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid
CID 63035655

Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butylphenoxy)hexan-3-ol?
The IUPAC name of 6-(3-tert-butylphenoxy)hexan-3-ol (CID 106802689) is 6-(3-tert-butylphenoxy)hexan-3-ol.
What is the SMILES notation for 6-(3-tert-butylphenoxy)hexan-3-ol?
The canonical SMILES for 6-(3-tert-butylphenoxy)hexan-3-ol is CCC(O)CCCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of 6-(3-tert-butylphenoxy)hexan-3-ol?
The InChIKey is YXSHWJYLPWMTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-14(17)9-7-11-18-15-10-6-8-13(12-15)16(2,3)4/h6,8,10,12,14,17H,5,7,9,11H2,1-4H3.
What are the key properties of 6-(3-tert-butylphenoxy)hexan-3-ol?
6-(3-tert-butylphenoxy)hexan-3-ol has a molecular weight of 250.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-tert-butylphenoxy)hexan-3-ol is sourced from PubChem (CID 106802689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).