2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde

C13H16O5 — CID 86123993

IUPAC2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde
SMILESCCCc1c(O)c(C=O)c(O)c(C(=O)CC)c1O
InChIInChI=1S/C13H16O5/c1-3-5-7-11(16)8(6-14)13(18)10(12(7)17)9(15)4-2/h6,16-18H,3-5H2,1-2H3
InChIKeyXWQSRIOLKYJGMR-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.16
Rot. Bonds5

About 2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde

2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde (PubChem CID 86123993) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde.

Molecular Properties

Compound Name2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde
PubChem CID86123993
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde
SMILESCCCc1c(O)c(C=O)c(O)c(C(=O)CC)c1O
InChIInChI=1S/C13H16O5/c1-3-5-7-11(16)8(6-14)13(18)10(12(7)17)9(15)4-2/h6,16-18H,3-5H2,1-2H3
InChIKeyXWQSRIOLKYJGMR-UHFFFAOYSA-N
XLogP2.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one
CID 91745859
1-(2,6-dihydroxy-3,4,5-trimethoxyphenyl)propan-1-one
CID 620679
2,3,4,5-tetrahydroxy-6-propylbenzoic acid
CID 90254903
2-acetyl-4-butanoyl-6-hexanoyl-5-pentanoyl-3-propanoylbenzaldehyde
CID 140984697
3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid
CID 175200191
3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid
CID 86112736
1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one
CID 21138799
1-(4-hydroxy-3,5-dipropylphenyl)propan-1-one
CID 11310872
1-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)propan-1-one
CID 164772507
2-(dimethylamino)-1-[5-[2-(dimethylamino)acetyl]-2,4-dihydroxy-3-propylphenyl]ethanone
CID 170896236
ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate
CID 88942384
3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one
CID 54356806

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde?
The IUPAC name of 2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde (CID 86123993) is 2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde.
What is the SMILES notation for 2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde?
The canonical SMILES for 2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde is CCCc1c(O)c(C=O)c(O)c(C(=O)CC)c1O.
What is the InChIKey of 2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde?
The InChIKey is XWQSRIOLKYJGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-5-7-11(16)8(6-14)13(18)10(12(7)17)9(15)4-2/h6,16-18H,3-5H2,1-2H3.
What are the key properties of 2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde?
2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde has a molecular weight of 252.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trihydroxy-3-propanoyl-5-propylbenzaldehyde is sourced from PubChem (CID 86123993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).