5-hydroxyhexanal

C6H12O2 — CID 5283313

IUPAC5-hydroxyhexanal
SMILESCC(O)CCCC=O
InChIInChI=1S/C6H12O2/c1-6(8)4-2-3-5-7/h5-6,8H,2-4H2,1H3
InChIKeyYRMUTQRWVGDUBW-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.74
Rot. Bonds4

About 5-hydroxyhexanal

5-hydroxyhexanal (PubChem CID 5283313) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 5-hydroxyhexanal.

Molecular Properties

Compound Name5-hydroxyhexanal
PubChem CID5283313
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name5-hydroxyhexanal
SMILESCC(O)CCCC=O
InChIInChI=1S/C6H12O2/c1-6(8)4-2-3-5-7/h5-6,8H,2-4H2,1H3
InChIKeyYRMUTQRWVGDUBW-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhexanal?
The IUPAC name of 5-hydroxyhexanal (CID 5283313) is 5-hydroxyhexanal.
What is the SMILES notation for 5-hydroxyhexanal?
The canonical SMILES for 5-hydroxyhexanal is CC(O)CCCC=O.
What is the InChIKey of 5-hydroxyhexanal?
The InChIKey is YRMUTQRWVGDUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-6(8)4-2-3-5-7/h5-6,8H,2-4H2,1H3.
What are the key properties of 5-hydroxyhexanal?
5-hydroxyhexanal has a molecular weight of 116.16 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhexanal is sourced from PubChem (CID 5283313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).