1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one

C11H20O2 — CID 103456307

IUPAC1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one
SMILESCC(C)(C)C(O)C(=O)CCC1CC1
InChIInChI=1S/C11H20O2/c1-11(2,3)10(13)9(12)7-6-8-4-5-8/h8,10,13H,4-7H2,1-3H3
InChIKeyYNKJGYUJHQVUSB-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.15
Rot. Bonds4

About 1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one

1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one (PubChem CID 103456307) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one
PubChem CID103456307
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one
SMILESCC(C)(C)C(O)C(=O)CCC1CC1
InChIInChI=1S/C11H20O2/c1-11(2,3)10(13)9(12)7-6-8-4-5-8/h8,10,13H,4-7H2,1-3H3
InChIKeyYNKJGYUJHQVUSB-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.15
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-5,5-dimethylhexan-3-one?
The IUPAC name of 1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one (CID 103456307) is 1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one.
What is the SMILES notation for 1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one?
The canonical SMILES for 1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one is CC(C)(C)C(O)C(=O)CCC1CC1.
What is the InChIKey of 1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one?
The InChIKey is YNKJGYUJHQVUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-11(2,3)10(13)9(12)7-6-8-4-5-8/h8,10,13H,4-7H2,1-3H3.
What are the key properties of 1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one?
1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one has a molecular weight of 184.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one is sourced from PubChem (CID 103456307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).