1-(2-hydroxy-3-octanoylphenyl)octan-1-one

C22H34O3 — CID 23530125

IUPAC1-(2-hydroxy-3-octanoylphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1cccc(C(=O)CCCCCCC)c1O
InChIInChI=1S/C22H34O3/c1-3-5-7-9-11-16-20(23)18-14-13-15-19(22(18)25)21(24)17-12-10-8-6-4-2/h13-15,25H,3-12,16-17H2,1-2H3
InChIKeyVTOSHCNTYMEIOH-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.48
Rot. Bonds14

About 1-(2-hydroxy-3-octanoylphenyl)octan-1-one

1-(2-hydroxy-3-octanoylphenyl)octan-1-one (PubChem CID 23530125) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-(2-hydroxy-3-octanoylphenyl)octan-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-3-octanoylphenyl)octan-1-one
PubChem CID23530125
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name1-(2-hydroxy-3-octanoylphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1cccc(C(=O)CCCCCCC)c1O
InChIInChI=1S/C22H34O3/c1-3-5-7-9-11-16-20(23)18-14-13-15-19(22(18)25)21(24)17-12-10-8-6-4-2/h13-15,25H,3-12,16-17H2,1-2H3
InChIKeyVTOSHCNTYMEIOH-UHFFFAOYSA-N
XLogP6.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-naphthalen-1-yldodecan-1-one
CID 3424169
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2,3-diaminophenyl)octadecan-1-one
CID 68839218
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-octanoylphenyl)octan-1-one?
The IUPAC name of 1-(2-hydroxy-3-octanoylphenyl)octan-1-one (CID 23530125) is 1-(2-hydroxy-3-octanoylphenyl)octan-1-one.
What is the SMILES notation for 1-(2-hydroxy-3-octanoylphenyl)octan-1-one?
The canonical SMILES for 1-(2-hydroxy-3-octanoylphenyl)octan-1-one is CCCCCCCC(=O)c1cccc(C(=O)CCCCCCC)c1O.
What is the InChIKey of 1-(2-hydroxy-3-octanoylphenyl)octan-1-one?
The InChIKey is VTOSHCNTYMEIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-3-5-7-9-11-16-20(23)18-14-13-15-19(22(18)25)21(24)17-12-10-8-6-4-2/h13-15,25H,3-12,16-17H2,1-2H3.
What are the key properties of 1-(2-hydroxy-3-octanoylphenyl)octan-1-one?
1-(2-hydroxy-3-octanoylphenyl)octan-1-one has a molecular weight of 346.51 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-octanoylphenyl)octan-1-one is sourced from PubChem (CID 23530125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).