5-hydroxy-2-propan-2-ylhexanal

C9H18O2 — CID 59012674

IUPAC5-hydroxy-2-propan-2-ylhexanal
SMILESCC(O)CCC(C=O)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)9(6-10)5-4-8(3)11/h6-9,11H,4-5H2,1-3H3
InChIKeyLRHBEEOKGMVTDP-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds5

About 5-hydroxy-2-propan-2-ylhexanal

5-hydroxy-2-propan-2-ylhexanal (PubChem CID 59012674) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-hydroxy-2-propan-2-ylhexanal.

Molecular Properties

Compound Name5-hydroxy-2-propan-2-ylhexanal
PubChem CID59012674
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-hydroxy-2-propan-2-ylhexanal
SMILESCC(O)CCC(C=O)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)9(6-10)5-4-8(3)11/h6-9,11H,4-5H2,1-3H3
InChIKeyLRHBEEOKGMVTDP-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-propan-2-ylhexanal?
The IUPAC name of 5-hydroxy-2-propan-2-ylhexanal (CID 59012674) is 5-hydroxy-2-propan-2-ylhexanal.
What is the SMILES notation for 5-hydroxy-2-propan-2-ylhexanal?
The canonical SMILES for 5-hydroxy-2-propan-2-ylhexanal is CC(O)CCC(C=O)C(C)C.
What is the InChIKey of 5-hydroxy-2-propan-2-ylhexanal?
The InChIKey is LRHBEEOKGMVTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)9(6-10)5-4-8(3)11/h6-9,11H,4-5H2,1-3H3.
What are the key properties of 5-hydroxy-2-propan-2-ylhexanal?
5-hydroxy-2-propan-2-ylhexanal has a molecular weight of 158.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-propan-2-ylhexanal is sourced from PubChem (CID 59012674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).