2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol

C15H22O2 — CID 23426971

IUPAC2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol
SMILESCc1ccc([C@@H](C)C/C=C/C(C)(C)O)c(O)c1
InChIInChI=1S/C15H22O2/c1-11-7-8-13(14(16)10-11)12(2)6-5-9-15(3,4)17/h5,7-10,12,16-17H,6H2,1-4H3/b9-5+/t12-/m0/s1
InChIKeySZEQTNGHLUJJGQ-LHXVZLOVSA-N
MW234.34 g/mol
LogP3.52
Rot. Bonds4

About 2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol

2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol (PubChem CID 23426971) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol
PubChem CID23426971
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol
SMILESCc1ccc([C@@H](C)C/C=C/C(C)(C)O)c(O)c1
InChIInChI=1S/C15H22O2/c1-11-7-8-13(14(16)10-11)12(2)6-5-9-15(3,4)17/h5,7-10,12,16-17H,6H2,1-4H3/b9-5+/t12-/m0/s1
InChIKeySZEQTNGHLUJJGQ-LHXVZLOVSA-N
XLogP3.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,6R)-2-methyl-6-(4-methylphenyl)hept-3-en-2-ol
CID 162868571
bis(5-methyl-2-propan-2-ylphenol);dihydroiodide
CID 69164517
5-methyl-2-propan-2-ylphenol;zinc
CID 160855786
cobalt;bis(5-methyl-2-propan-2-ylphenol)
CID 156896903
(E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one
CID 10221283
zinc;5-methyl-2-propan-2-ylphenol;oxygen(2-)
CID 162244199
2-(1-amino-2,2-dimethylpropyl)-5-methylphenol
CID 130043389
5-methyl-2-pentan-3-ylphenol
CID 67240040
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
CID 104582413
5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol
CID 113463320
2-(1-amino-2-methylpropyl)-5-methylphenol
CID 55283226
2-fluoro-1-[(Z)-hept-4-en-2-yl]-4-methylbenzene
CID 83925790

Frequently Asked Questions

What is the IUPAC name of 2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol?
The IUPAC name of 2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol (CID 23426971) is 2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol.
What is the SMILES notation for 2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol?
The canonical SMILES for 2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol is Cc1ccc([C@@H](C)C/C=C/C(C)(C)O)c(O)c1.
What is the InChIKey of 2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol?
The InChIKey is SZEQTNGHLUJJGQ-LHXVZLOVSA-N. The full InChI is InChI=1S/C15H22O2/c1-11-7-8-13(14(16)10-11)12(2)6-5-9-15(3,4)17/h5,7-10,12,16-17H,6H2,1-4H3/b9-5+/t12-/m0/s1.
What are the key properties of 2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol?
2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol has a molecular weight of 234.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol is sourced from PubChem (CID 23426971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).