2-methyloct-1-en-3-one

C9H16O — CID 12585814

IUPAC2-methyloct-1-en-3-one
SMILESC=C(C)C(=O)CCCCC
InChIInChI=1S/C9H16O/c1-4-5-6-7-9(10)8(2)3/h2,4-7H2,1,3H3
InChIKeyBQJMIUVBCXHAHY-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.71
Rot. Bonds5

About 2-methyloct-1-en-3-one

2-methyloct-1-en-3-one (PubChem CID 12585814) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2-methyloct-1-en-3-one.

Molecular Properties

Compound Name2-methyloct-1-en-3-one
PubChem CID12585814
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2-methyloct-1-en-3-one
SMILESC=C(C)C(=O)CCCCC
InChIInChI=1S/C9H16O/c1-4-5-6-7-9(10)8(2)3/h2,4-7H2,1,3H3
InChIKeyBQJMIUVBCXHAHY-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.71
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
ethane;2-methyldodec-1-en-3-one
CID 143443601
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
butan-1-amine;2-methylhex-1-en-3-one
CID 143745185
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

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-1-en-3-one?
The IUPAC name of 2-methyloct-1-en-3-one (CID 12585814) is 2-methyloct-1-en-3-one.
What is the SMILES notation for 2-methyloct-1-en-3-one?
The canonical SMILES for 2-methyloct-1-en-3-one is C=C(C)C(=O)CCCCC.
What is the InChIKey of 2-methyloct-1-en-3-one?
The InChIKey is BQJMIUVBCXHAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-5-6-7-9(10)8(2)3/h2,4-7H2,1,3H3.
What are the key properties of 2-methyloct-1-en-3-one?
2-methyloct-1-en-3-one has a molecular weight of 140.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-1-en-3-one is sourced from PubChem (CID 12585814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).