4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione

C19H28O3 — CID 514325

IUPAC4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCc1cccc(O)c1)C(=O)CC
InChIInChI=1S/C19H28O3/c1-3-18(21)17(19(22)4-2)13-8-6-5-7-10-15-11-9-12-16(20)14-15/h9,11-12,14,17,20H,3-8,10,13H2,1-2H3
InChIKeyRFXXNYDWAJLAEP-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.46
Rot. Bonds11

About 4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione

4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione (PubChem CID 514325) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione
PubChem CID514325
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCc1cccc(O)c1)C(=O)CC
InChIInChI=1S/C19H28O3/c1-3-18(21)17(19(22)4-2)13-8-6-5-7-10-15-11-9-12-16(20)14-15/h9,11-12,14,17,20H,3-8,10,13H2,1-2H3
InChIKeyRFXXNYDWAJLAEP-UHFFFAOYSA-N
XLogP4.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
CID 3007329
3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
benzene-1,3-diol;bis(2-heptylpropanedioic acid)
CID 70630112
ethane;5-(3-hydroxyphenyl)pentan-2-one
CID 142810997
3-(4-hydroxybutyl)phenol
CID 19991537
3-nonadec-16-enylphenol
CID 85121272
6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one
CID 123733744
4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione
CID 514066
2-(8-phenyloctyl)propanedioic acid
CID 20544236
3-(4-iodobutyl)phenol
CID 174588102

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione?
The IUPAC name of 4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione (CID 514325) is 4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione.
What is the SMILES notation for 4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione?
The canonical SMILES for 4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione is CCC(=O)C(CCCCCCc1cccc(O)c1)C(=O)CC.
What is the InChIKey of 4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione?
The InChIKey is RFXXNYDWAJLAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-18(21)17(19(22)4-2)13-8-6-5-7-10-15-11-9-12-16(20)14-15/h9,11-12,14,17,20H,3-8,10,13H2,1-2H3.
What are the key properties of 4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione?
4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione has a molecular weight of 304.43 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-hydroxyphenyl)hexyl]heptane-3,5-dione is sourced from PubChem (CID 514325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).