(3S)-6-cyclopropyl-3-methylhex-5-yn-2-one

C10H14O — CID 157052380

IUPAC(3S)-6-cyclopropyl-3-methylhex-5-yn-2-one
SMILESCC(=O)[C@@H](C)CC#CC1CC1
InChIInChI=1S/C10H14O/c1-8(9(2)11)4-3-5-10-6-7-10/h8,10H,4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyRXVLTXYKDLSVKW-QMMMGPOBSA-N
MW150.22 g/mol
LogP2.02
Rot. Bonds2

About (3S)-6-cyclopropyl-3-methylhex-5-yn-2-one

(3S)-6-cyclopropyl-3-methylhex-5-yn-2-one (PubChem CID 157052380) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (3S)-6-cyclopropyl-3-methylhex-5-yn-2-one.

Molecular Properties

Compound Name(3S)-6-cyclopropyl-3-methylhex-5-yn-2-one
PubChem CID157052380
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(3S)-6-cyclopropyl-3-methylhex-5-yn-2-one
SMILESCC(=O)[C@@H](C)CC#CC1CC1
InChIInChI=1S/C10H14O/c1-8(9(2)11)4-3-5-10-6-7-10/h8,10H,4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyRXVLTXYKDLSVKW-QMMMGPOBSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-cyclopropyl-3-methylhex-5-yn-2-one?
The IUPAC name of (3S)-6-cyclopropyl-3-methylhex-5-yn-2-one (CID 157052380) is (3S)-6-cyclopropyl-3-methylhex-5-yn-2-one.
What is the SMILES notation for (3S)-6-cyclopropyl-3-methylhex-5-yn-2-one?
The canonical SMILES for (3S)-6-cyclopropyl-3-methylhex-5-yn-2-one is CC(=O)[C@@H](C)CC#CC1CC1.
What is the InChIKey of (3S)-6-cyclopropyl-3-methylhex-5-yn-2-one?
The InChIKey is RXVLTXYKDLSVKW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14O/c1-8(9(2)11)4-3-5-10-6-7-10/h8,10H,4,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-6-cyclopropyl-3-methylhex-5-yn-2-one?
(3S)-6-cyclopropyl-3-methylhex-5-yn-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-cyclopropyl-3-methylhex-5-yn-2-one is sourced from PubChem (CID 157052380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).