(3R)-9-chloro-3-methylnon-5-yn-4-one

C10H15ClO — CID 14065925

IUPAC(3R)-9-chloro-3-methylnon-5-yn-4-one
SMILESCC[C@@H](C)C(=O)C#CCCCCl
InChIInChI=1S/C10H15ClO/c1-3-9(2)10(12)7-5-4-6-8-11/h9H,3-4,6,8H2,1-2H3/t9-/m1/s1
InChIKeyKZDSYRPBPLTKBU-SECBINFHSA-N
MW186.68 g/mol
LogP2.62
Rot. Bonds4

About (3R)-9-chloro-3-methylnon-5-yn-4-one

(3R)-9-chloro-3-methylnon-5-yn-4-one (PubChem CID 14065925) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is (3R)-9-chloro-3-methylnon-5-yn-4-one.

Molecular Properties

Compound Name(3R)-9-chloro-3-methylnon-5-yn-4-one
PubChem CID14065925
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Name(3R)-9-chloro-3-methylnon-5-yn-4-one
SMILESCC[C@@H](C)C(=O)C#CCCCCl
InChIInChI=1S/C10H15ClO/c1-3-9(2)10(12)7-5-4-6-8-11/h9H,3-4,6,8H2,1-2H3/t9-/m1/s1
InChIKeyKZDSYRPBPLTKBU-SECBINFHSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-9-chloro-3-methylnon-5-yn-4-one?
The IUPAC name of (3R)-9-chloro-3-methylnon-5-yn-4-one (CID 14065925) is (3R)-9-chloro-3-methylnon-5-yn-4-one.
What is the SMILES notation for (3R)-9-chloro-3-methylnon-5-yn-4-one?
The canonical SMILES for (3R)-9-chloro-3-methylnon-5-yn-4-one is CC[C@@H](C)C(=O)C#CCCCCl.
What is the InChIKey of (3R)-9-chloro-3-methylnon-5-yn-4-one?
The InChIKey is KZDSYRPBPLTKBU-SECBINFHSA-N. The full InChI is InChI=1S/C10H15ClO/c1-3-9(2)10(12)7-5-4-6-8-11/h9H,3-4,6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-9-chloro-3-methylnon-5-yn-4-one?
(3R)-9-chloro-3-methylnon-5-yn-4-one has a molecular weight of 186.68 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-chloro-3-methylnon-5-yn-4-one is sourced from PubChem (CID 14065925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).