ethane;2-methyldodec-1-en-3-one

C15H30O — CID 143443601

IUPACethane;2-methyldodec-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCC.CC
InChIInChI=1S/C13H24O.C2H6/c1-4-5-6-7-8-9-10-11-13(14)12(2)3;1-2/h2,4-11H2,1,3H3;1-2H3
InChIKeyZNUMCPXIRGXHNF-UHFFFAOYSA-N
MW226.40 g/mol
LogP5.30
Rot. Bonds9

About ethane;2-methyldodec-1-en-3-one

ethane;2-methyldodec-1-en-3-one (PubChem CID 143443601) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is ethane;2-methyldodec-1-en-3-one.

Molecular Properties

Compound Nameethane;2-methyldodec-1-en-3-one
PubChem CID143443601
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Nameethane;2-methyldodec-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCC.CC
InChIInChI=1S/C13H24O.C2H6/c1-4-5-6-7-8-9-10-11-13(14)12(2)3;1-2/h2,4-11H2,1,3H3;1-2H3
InChIKeyZNUMCPXIRGXHNF-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylhentriacont-1-en-3-one
CID 153436335
2-methyltridec-1-en-3-one
CID 91110358
2-methylnonadec-1-en-3-one
CID 150628128
2-methyloct-1-en-3-one
CID 12585814
heptane;2-methylpent-1-en-3-one
CID 142189704
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
11-methylidenetricosan-12-one
CID 146586592
2-fluorohexadec-1-en-3-one
CID 132521412
19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate
CID 87789513
copper;dodecanoate;2-methylprop-2-enoate
CID 130339555
bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyldodec-1-en-3-one?
The IUPAC name of ethane;2-methyldodec-1-en-3-one (CID 143443601) is ethane;2-methyldodec-1-en-3-one.
What is the SMILES notation for ethane;2-methyldodec-1-en-3-one?
The canonical SMILES for ethane;2-methyldodec-1-en-3-one is C=C(C)C(=O)CCCCCCCCC.CC.
What is the InChIKey of ethane;2-methyldodec-1-en-3-one?
The InChIKey is ZNUMCPXIRGXHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O.C2H6/c1-4-5-6-7-8-9-10-11-13(14)12(2)3;1-2/h2,4-11H2,1,3H3;1-2H3.
What are the key properties of ethane;2-methyldodec-1-en-3-one?
ethane;2-methyldodec-1-en-3-one has a molecular weight of 226.40 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyldodec-1-en-3-one is sourced from PubChem (CID 143443601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).