2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid

C16H22O5 — CID 10589878

IUPAC2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
SMILESCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)O
InChIInChI=1S/C16H22O5/c1-2-3-4-5-6-7-13(18)16-11(9-15(20)21)8-12(17)10-14(16)19/h8,10,17,19H,2-7,9H2,1H3,(H,20,21)
InChIKeyNBOKSRGCFZKGBA-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.27
Rot. Bonds9

About 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid

2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid (PubChem CID 10589878) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
PubChem CID10589878
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
SMILESCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)O
InChIInChI=1S/C16H22O5/c1-2-3-4-5-6-7-13(18)16-11(9-15(20)21)8-12(17)10-14(16)19/h8,10,17,19H,2-7,9H2,1H3,(H,20,21)
InChIKeyNBOKSRGCFZKGBA-UHFFFAOYSA-N
XLogP3.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
CID 67448541
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one
CID 145304643
2-(carboxymethyl)-4,6-dihydroxybenzoic acid
CID 24972403
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate
CID 162848663
ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate
CID 139121434
1-(2,4-dihydroxyphenyl)undecan-2-one
CID 21116378
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid?
The IUPAC name of 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid (CID 10589878) is 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid.
What is the SMILES notation for 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid?
The canonical SMILES for 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid is CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)O.
What is the InChIKey of 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid?
The InChIKey is NBOKSRGCFZKGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-2-3-4-5-6-7-13(18)16-11(9-15(20)21)8-12(17)10-14(16)19/h8,10,17,19H,2-7,9H2,1H3,(H,20,21).
What are the key properties of 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid?
2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid has a molecular weight of 294.35 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid is sourced from PubChem (CID 10589878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).