4-hydroxy-3-propylhexan-2-one

C9H18O2 — CID 537388

IUPAC4-hydroxy-3-propylhexan-2-one
SMILESCCCC(C(C)=O)C(O)CC
InChIInChI=1S/C9H18O2/c1-4-6-8(7(3)10)9(11)5-2/h8-9,11H,4-6H2,1-3H3
InChIKeyNVGTWDAPVVDCRI-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.76
Rot. Bonds5

About 4-hydroxy-3-propylhexan-2-one

4-hydroxy-3-propylhexan-2-one (PubChem CID 537388) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-hydroxy-3-propylhexan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-propylhexan-2-one
PubChem CID537388
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-hydroxy-3-propylhexan-2-one
SMILESCCCC(C(C)=O)C(O)CC
InChIInChI=1S/C9H18O2/c1-4-6-8(7(3)10)9(11)5-2/h8-9,11H,4-6H2,1-3H3
InChIKeyNVGTWDAPVVDCRI-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-propylhexan-2-one?
The IUPAC name of 4-hydroxy-3-propylhexan-2-one (CID 537388) is 4-hydroxy-3-propylhexan-2-one.
What is the SMILES notation for 4-hydroxy-3-propylhexan-2-one?
The canonical SMILES for 4-hydroxy-3-propylhexan-2-one is CCCC(C(C)=O)C(O)CC.
What is the InChIKey of 4-hydroxy-3-propylhexan-2-one?
The InChIKey is NVGTWDAPVVDCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-8(7(3)10)9(11)5-2/h8-9,11H,4-6H2,1-3H3.
What are the key properties of 4-hydroxy-3-propylhexan-2-one?
4-hydroxy-3-propylhexan-2-one has a molecular weight of 158.24 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-propylhexan-2-one is sourced from PubChem (CID 537388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).