8-ethyl-8-methyldodec-2-yne-4,7-dione

C15H24O2 — CID 174356773

IUPAC8-ethyl-8-methyldodec-2-yne-4,7-dione
SMILESCC#CC(=O)CCC(=O)C(C)(CC)CCCC
InChIInChI=1S/C15H24O2/c1-5-8-12-15(4,7-3)14(17)11-10-13(16)9-6-2/h5,7-8,10-12H2,1-4H3
InChIKeyBQRJJBYFOPUCHW-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.53
Rot. Bonds8

About 8-ethyl-8-methyldodec-2-yne-4,7-dione

8-ethyl-8-methyldodec-2-yne-4,7-dione (PubChem CID 174356773) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 8-ethyl-8-methyldodec-2-yne-4,7-dione.

Molecular Properties

Compound Name8-ethyl-8-methyldodec-2-yne-4,7-dione
PubChem CID174356773
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name8-ethyl-8-methyldodec-2-yne-4,7-dione
SMILESCC#CC(=O)CCC(=O)C(C)(CC)CCCC
InChIInChI=1S/C15H24O2/c1-5-8-12-15(4,7-3)14(17)11-10-13(16)9-6-2/h5,7-8,10-12H2,1-4H3
InChIKeyBQRJJBYFOPUCHW-UHFFFAOYSA-N
XLogP3.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 15930803
4-hexyl-1-hydroxy-4-methyldecan-3-one
CID 130315803
N-tert-butyl-2-ethyl-2-methylhexanamide
CID 146411812
6-ethyl-6-methyloctane-2,5-dione
CID 90109634
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile
CID 175613957
5-oxooct-6-ynoic acid
CID 91086168
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
bis(2-ethyl-2-methylheptanoate);manganese(2+)
CID 138394983

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-8-methyldodec-2-yne-4,7-dione?
The IUPAC name of 8-ethyl-8-methyldodec-2-yne-4,7-dione (CID 174356773) is 8-ethyl-8-methyldodec-2-yne-4,7-dione.
What is the SMILES notation for 8-ethyl-8-methyldodec-2-yne-4,7-dione?
The canonical SMILES for 8-ethyl-8-methyldodec-2-yne-4,7-dione is CC#CC(=O)CCC(=O)C(C)(CC)CCCC.
What is the InChIKey of 8-ethyl-8-methyldodec-2-yne-4,7-dione?
The InChIKey is BQRJJBYFOPUCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-8-12-15(4,7-3)14(17)11-10-13(16)9-6-2/h5,7-8,10-12H2,1-4H3.
What are the key properties of 8-ethyl-8-methyldodec-2-yne-4,7-dione?
8-ethyl-8-methyldodec-2-yne-4,7-dione has a molecular weight of 236.35 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-8-methyldodec-2-yne-4,7-dione is sourced from PubChem (CID 174356773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).