5-hydroxy-3-propan-2-ylhexan-2-one

C9H18O2 — CID 79416894

IUPAC5-hydroxy-3-propan-2-ylhexan-2-one
SMILESCC(=O)C(CC(C)O)C(C)C
InChIInChI=1S/C9H18O2/c1-6(2)9(8(4)11)5-7(3)10/h6-7,9-10H,5H2,1-4H3
InChIKeyGSEZATGKYBCNPC-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds4

About 5-hydroxy-3-propan-2-ylhexan-2-one

5-hydroxy-3-propan-2-ylhexan-2-one (PubChem CID 79416894) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-hydroxy-3-propan-2-ylhexan-2-one.

Molecular Properties

Compound Name5-hydroxy-3-propan-2-ylhexan-2-one
PubChem CID79416894
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-hydroxy-3-propan-2-ylhexan-2-one
SMILESCC(=O)C(CC(C)O)C(C)C
InChIInChI=1S/C9H18O2/c1-6(2)9(8(4)11)5-7(3)10/h6-7,9-10H,5H2,1-4H3
InChIKeyGSEZATGKYBCNPC-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-propan-2-ylhexan-2-one?
The IUPAC name of 5-hydroxy-3-propan-2-ylhexan-2-one (CID 79416894) is 5-hydroxy-3-propan-2-ylhexan-2-one.
What is the SMILES notation for 5-hydroxy-3-propan-2-ylhexan-2-one?
The canonical SMILES for 5-hydroxy-3-propan-2-ylhexan-2-one is CC(=O)C(CC(C)O)C(C)C.
What is the InChIKey of 5-hydroxy-3-propan-2-ylhexan-2-one?
The InChIKey is GSEZATGKYBCNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6(2)9(8(4)11)5-7(3)10/h6-7,9-10H,5H2,1-4H3.
What are the key properties of 5-hydroxy-3-propan-2-ylhexan-2-one?
5-hydroxy-3-propan-2-ylhexan-2-one has a molecular weight of 158.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-propan-2-ylhexan-2-one is sourced from PubChem (CID 79416894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).