3,5,7-trihydroxyoctanal

C8H16O4 — CID 164710591

IUPAC3,5,7-trihydroxyoctanal
SMILESCC(O)CC(O)CC(O)CC=O
InChIInChI=1S/C8H16O4/c1-6(10)4-8(12)5-7(11)2-3-9/h3,6-8,10-12H,2,4-5H2,1H3
InChIKeyRBSIMKHDETVEDU-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.54
Rot. Bonds6

About 3,5,7-trihydroxyoctanal

3,5,7-trihydroxyoctanal (PubChem CID 164710591) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,5,7-trihydroxyoctanal.

Molecular Properties

Compound Name3,5,7-trihydroxyoctanal
PubChem CID164710591
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,5,7-trihydroxyoctanal
SMILESCC(O)CC(O)CC(O)CC=O
InChIInChI=1S/C8H16O4/c1-6(10)4-8(12)5-7(11)2-3-9/h3,6-8,10-12H,2,4-5H2,1H3
InChIKeyRBSIMKHDETVEDU-UHFFFAOYSA-N
XLogP-0.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxyoctanal?
The IUPAC name of 3,5,7-trihydroxyoctanal (CID 164710591) is 3,5,7-trihydroxyoctanal.
What is the SMILES notation for 3,5,7-trihydroxyoctanal?
The canonical SMILES for 3,5,7-trihydroxyoctanal is CC(O)CC(O)CC(O)CC=O.
What is the InChIKey of 3,5,7-trihydroxyoctanal?
The InChIKey is RBSIMKHDETVEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6(10)4-8(12)5-7(11)2-3-9/h3,6-8,10-12H,2,4-5H2,1H3.
What are the key properties of 3,5,7-trihydroxyoctanal?
3,5,7-trihydroxyoctanal has a molecular weight of 176.21 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxyoctanal is sourced from PubChem (CID 164710591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).