(1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one

C10H16O2 — CID 25208181

IUPAC(1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one
SMILESC=CCC(=O)C[C@H](O)[C@@H]1C[C@H]1C
InChIInChI=1S/C10H16O2/c1-3-4-8(11)6-10(12)9-5-7(9)2/h3,7,9-10,12H,1,4-6H2,2H3/t7-,9-,10+/m1/s1
InChIKeyQXQFMMJRVVXCFR-QNSHHTMESA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds5

About (1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one

(1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one (PubChem CID 25208181) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one.

Molecular Properties

Compound Name(1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one
PubChem CID25208181
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one
SMILESC=CCC(=O)C[C@H](O)[C@@H]1C[C@H]1C
InChIInChI=1S/C10H16O2/c1-3-4-8(11)6-10(12)9-5-7(9)2/h3,7,9-10,12H,1,4-6H2,2H3/t7-,9-,10+/m1/s1
InChIKeyQXQFMMJRVVXCFR-QNSHHTMESA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one?
The IUPAC name of (1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one (CID 25208181) is (1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one.
What is the SMILES notation for (1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one?
The canonical SMILES for (1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one is C=CCC(=O)C[C@H](O)[C@@H]1C[C@H]1C.
What is the InChIKey of (1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one?
The InChIKey is QXQFMMJRVVXCFR-QNSHHTMESA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-8(11)6-10(12)9-5-7(9)2/h3,7,9-10,12H,1,4-6H2,2H3/t7-,9-,10+/m1/s1.
What are the key properties of (1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one?
(1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one is sourced from PubChem (CID 25208181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).