6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal

C17H22O4 — CID 54151308

IUPAC6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal
SMILESC=CCc1cc(C(C)=O)c(O)cc1OCCCCCC=O
InChIInChI=1S/C17H22O4/c1-3-8-14-11-15(13(2)19)16(20)12-17(14)21-10-7-5-4-6-9-18/h3,9,11-12,20H,1,4-8,10H2,2H3
InChIKeyQOOHMRFVLUPDRJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.46
Rot. Bonds10

About 6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal

6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal (PubChem CID 54151308) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal.

Molecular Properties

Compound Name6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal
PubChem CID54151308
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal
SMILESC=CCc1cc(C(C)=O)c(O)cc1OCCCCCC=O
InChIInChI=1S/C17H22O4/c1-3-8-14-11-15(13(2)19)16(20)12-17(14)21-10-7-5-4-6-9-18/h3,9,11-12,20H,1,4-8,10H2,2H3
InChIKeyQOOHMRFVLUPDRJ-UHFFFAOYSA-N
XLogP3.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(dimethylamino)butoxy]-2-hydroxy-5-prop-2-enylphenyl]ethanone;hydrochloride
CID 14820084
4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 14820072
1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
CID 14820100
1-(5-fluoro-2-hept-6-enoxyphenyl)ethanone
CID 107007278
6-(4-acetyl-2-ethyl-5-hydroxyphenoxy)-2,2-dimethylhexanenitrile
CID 15747301
1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane
CID 160931073
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile
CID 14820062
2-hept-6-enoxy-5-methylbenzoic acid
CID 107005947
1-(5-ethoxy-4-ethyl-2-hydroxyphenyl)ethanone
CID 171033647
1-[4-(2-ethoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849524
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal?
The IUPAC name of 6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal (CID 54151308) is 6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal.
What is the SMILES notation for 6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal?
The canonical SMILES for 6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal is C=CCc1cc(C(C)=O)c(O)cc1OCCCCCC=O.
What is the InChIKey of 6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal?
The InChIKey is QOOHMRFVLUPDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-8-14-11-15(13(2)19)16(20)12-17(14)21-10-7-5-4-6-9-18/h3,9,11-12,20H,1,4-8,10H2,2H3.
What are the key properties of 6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal?
6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal has a molecular weight of 290.36 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)hexanal is sourced from PubChem (CID 54151308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).