1-deuterio-4-methyldec-5-yn-1-one

C11H18O — CID 101373771

IUPAC1-deuterio-4-methyldec-5-yn-1-one
SMILES[2H]C(=O)CCC(C)C#CCCCC
InChIInChI=1S/C11H18O/c1-3-4-5-6-8-11(2)9-7-10-12/h10-11H,3-5,7,9H2,1-2H3/i10D
InChIKeyPABJBMXNOIRJEZ-MMIHMFRQSA-N
MW167.27 g/mol
LogP2.80
Rot. Bonds5

About 1-deuterio-4-methyldec-5-yn-1-one

1-deuterio-4-methyldec-5-yn-1-one (PubChem CID 101373771) has the molecular formula C11H18O and a molecular weight of 167.27 g/mol. Its IUPAC name is 1-deuterio-4-methyldec-5-yn-1-one.

Molecular Properties

Compound Name1-deuterio-4-methyldec-5-yn-1-one
PubChem CID101373771
Molecular FormulaC11H18O
Molecular Weight167.27 g/mol
Exact Mass167.14
IUPAC Name1-deuterio-4-methyldec-5-yn-1-one
SMILES[2H]C(=O)CCC(C)C#CCCCC
InChIInChI=1S/C11H18O/c1-3-4-5-6-8-11(2)9-7-10-12/h10-11H,3-5,7,9H2,1-2H3/i10D
InChIKeyPABJBMXNOIRJEZ-MMIHMFRQSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8,11,16-trimethylpentacos-12-yne
CID 22223790
3-hydroxy-2-pentyldec-4-ynal
CID 15474728
ethyl 2-hydroxy-16-methylicos-14-ynoate
CID 91501871
trimethyl-[(2R)-oct-3-yn-2-yl]stannane
CID 15532108
(7R,9S,11S)-7,11-dimethylheptadec-5-yn-9-ol
CID 10755238
5-ethylundeca-1,6-diyne
CID 173151584
(2S)-2-[tert-butyl(dimethyl)silyl]oct-3-ynal
CID 10999076
tetradeca-4,9-diyne
CID 173328648
O-(2-methylnon-4-yn-3-yloxy)hydroxylamine
CID 102151294
icosa-6,15-diyn-5-ol
CID 18710567
9-methyltridec-5-yne
CID 22224124
2-methyldeca-3,5-diyne
CID 10510996

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-4-methyldec-5-yn-1-one?
The IUPAC name of 1-deuterio-4-methyldec-5-yn-1-one (CID 101373771) is 1-deuterio-4-methyldec-5-yn-1-one.
What is the SMILES notation for 1-deuterio-4-methyldec-5-yn-1-one?
The canonical SMILES for 1-deuterio-4-methyldec-5-yn-1-one is [2H]C(=O)CCC(C)C#CCCCC.
What is the InChIKey of 1-deuterio-4-methyldec-5-yn-1-one?
The InChIKey is PABJBMXNOIRJEZ-MMIHMFRQSA-N. The full InChI is InChI=1S/C11H18O/c1-3-4-5-6-8-11(2)9-7-10-12/h10-11H,3-5,7,9H2,1-2H3/i10D.
What are the key properties of 1-deuterio-4-methyldec-5-yn-1-one?
1-deuterio-4-methyldec-5-yn-1-one has a molecular weight of 167.27 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-4-methyldec-5-yn-1-one is sourced from PubChem (CID 101373771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).