1-cyclopropyl-4-hydroxy-4-methylhexan-3-one

C10H18O2 — CID 103446812

IUPAC1-cyclopropyl-4-hydroxy-4-methylhexan-3-one
SMILESCCC(C)(O)C(=O)CCC1CC1
InChIInChI=1S/C10H18O2/c1-3-10(2,12)9(11)7-6-8-4-5-8/h8,12H,3-7H2,1-2H3
InChIKeyQOCMDZUNSFPNRM-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.91
Rot. Bonds5

About 1-cyclopropyl-4-hydroxy-4-methylhexan-3-one

1-cyclopropyl-4-hydroxy-4-methylhexan-3-one (PubChem CID 103446812) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-cyclopropyl-4-hydroxy-4-methylhexan-3-one.

Molecular Properties

Compound Name1-cyclopropyl-4-hydroxy-4-methylhexan-3-one
PubChem CID103446812
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-cyclopropyl-4-hydroxy-4-methylhexan-3-one
SMILESCCC(C)(O)C(=O)CCC1CC1
InChIInChI=1S/C10H18O2/c1-3-10(2,12)9(11)7-6-8-4-5-8/h8,12H,3-7H2,1-2H3
InChIKeyQOCMDZUNSFPNRM-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-hydroxy-4-methylhexan-3-one?
The IUPAC name of 1-cyclopropyl-4-hydroxy-4-methylhexan-3-one (CID 103446812) is 1-cyclopropyl-4-hydroxy-4-methylhexan-3-one.
What is the SMILES notation for 1-cyclopropyl-4-hydroxy-4-methylhexan-3-one?
The canonical SMILES for 1-cyclopropyl-4-hydroxy-4-methylhexan-3-one is CCC(C)(O)C(=O)CCC1CC1.
What is the InChIKey of 1-cyclopropyl-4-hydroxy-4-methylhexan-3-one?
The InChIKey is QOCMDZUNSFPNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-10(2,12)9(11)7-6-8-4-5-8/h8,12H,3-7H2,1-2H3.
What are the key properties of 1-cyclopropyl-4-hydroxy-4-methylhexan-3-one?
1-cyclopropyl-4-hydroxy-4-methylhexan-3-one has a molecular weight of 170.25 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-hydroxy-4-methylhexan-3-one is sourced from PubChem (CID 103446812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).