4-hexan-2-ylphenol

C12H18O — CID 12579179

IUPAC4-hexan-2-ylphenol
SMILESCCCCC(C)c1ccc(O)cc1
InChIInChI=1S/C12H18O/c1-3-4-5-10(2)11-6-8-12(13)9-7-11/h6-10,13H,3-5H2,1-2H3
InChIKeyLHGKXJSWQDLKEA-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.69
Rot. Bonds4

About 4-hexan-2-ylphenol

4-hexan-2-ylphenol (PubChem CID 12579179) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 4-hexan-2-ylphenol.

Molecular Properties

Compound Name4-hexan-2-ylphenol
PubChem CID12579179
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name4-hexan-2-ylphenol
SMILESCCCCC(C)c1ccc(O)cc1
InChIInChI=1S/C12H18O/c1-3-4-5-10(2)11-6-8-12(13)9-7-11/h6-10,13H,3-5H2,1-2H3
InChIKeyLHGKXJSWQDLKEA-UHFFFAOYSA-N
XLogP3.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-octan-2-ylphenol;4-octylphenol
CID 157081049
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
4-[6-(4-hydroxyphenyl)octan-2-yl]phenol
CID 23550616
4-(2-methylheptan-3-yl)phenol
CID 174396505
4-(8-hydroxynonan-2-yl)phenol
CID 102003793
4-[3-(4-hydroxyphenyl)heptan-2-yl]phenol
CID 158116149
(4-hexan-2-ylphenyl)boronic acid
CID 178076965
4-hexan-2-ylbenzene-1,2-diol
CID 14595150
4-(4-methyloctan-3-yl)phenol
CID 91753369
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
1-hexan-2-yl-4-phenylbenzene
CID 57161678
4-undecan-6-ylphenol
CID 66867197

Frequently Asked Questions

What is the IUPAC name of 4-hexan-2-ylphenol?
The IUPAC name of 4-hexan-2-ylphenol (CID 12579179) is 4-hexan-2-ylphenol.
What is the SMILES notation for 4-hexan-2-ylphenol?
The canonical SMILES for 4-hexan-2-ylphenol is CCCCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-hexan-2-ylphenol?
The InChIKey is LHGKXJSWQDLKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-4-5-10(2)11-6-8-12(13)9-7-11/h6-10,13H,3-5H2,1-2H3.
What are the key properties of 4-hexan-2-ylphenol?
4-hexan-2-ylphenol has a molecular weight of 178.27 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-2-ylphenol is sourced from PubChem (CID 12579179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).