2-methyl-8-propan-2-yloxyoct-1-en-3-one

C12H22O2 — CID 58298931

IUPAC2-methyl-8-propan-2-yloxyoct-1-en-3-one
SMILESC=C(C)C(=O)CCCCCOC(C)C
InChIInChI=1S/C12H22O2/c1-10(2)12(13)8-6-5-7-9-14-11(3)4/h11H,1,5-9H2,2-4H3
InChIKeyRZVYRDNGECHPRE-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.12
Rot. Bonds8

About 2-methyl-8-propan-2-yloxyoct-1-en-3-one

2-methyl-8-propan-2-yloxyoct-1-en-3-one (PubChem CID 58298931) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methyl-8-propan-2-yloxyoct-1-en-3-one.

Molecular Properties

Compound Name2-methyl-8-propan-2-yloxyoct-1-en-3-one
PubChem CID58298931
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-methyl-8-propan-2-yloxyoct-1-en-3-one
SMILESC=C(C)C(=O)CCCCCOC(C)C
InChIInChI=1S/C12H22O2/c1-10(2)12(13)8-6-5-7-9-14-11(3)4/h11H,1,5-9H2,2-4H3
InChIKeyRZVYRDNGECHPRE-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-8-propan-2-yloxyoct-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-Methylidene-9-oxodecyl) acetate
CID 102259507
Ethyl 9-methyl-7-oxodec-9-enoate
CID 135006984
(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
CID 135075580
Ethyl 2-methylidene-6-oxononanoate
CID 138965939
Ethyl 2-methylidene-7-oxononanoate
CID 10262604
Propan-2-yl 2-methylidenenonanoate
CID 15497814
6-Methoxy-2-methylhept-1-en-3-one
CID 21337066
2-Methyl-1-(oxan-2-yl)prop-2-en-1-one
CID 22266997
8-Methoxy-3-methylideneoctan-2-one
CID 23393119
3-(5-Ethoxyheptyl)cyclohex-2-en-1-one
CID 23505225
1,7-Dimethoxy-3,5-dimethylideneheptan-4-one
CID 54115998
1-Ethenoxy-4-methylideneoctane-3,6-dione
CID 57176176

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-propan-2-yloxyoct-1-en-3-one?
The IUPAC name of 2-methyl-8-propan-2-yloxyoct-1-en-3-one (CID 58298931) is 2-methyl-8-propan-2-yloxyoct-1-en-3-one.
What is the SMILES notation for 2-methyl-8-propan-2-yloxyoct-1-en-3-one?
The canonical SMILES for 2-methyl-8-propan-2-yloxyoct-1-en-3-one is C=C(C)C(=O)CCCCCOC(C)C.
What is the InChIKey of 2-methyl-8-propan-2-yloxyoct-1-en-3-one?
The InChIKey is RZVYRDNGECHPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)12(13)8-6-5-7-9-14-11(3)4/h11H,1,5-9H2,2-4H3.
What are the key properties of 2-methyl-8-propan-2-yloxyoct-1-en-3-one?
2-methyl-8-propan-2-yloxyoct-1-en-3-one has a molecular weight of 198.31 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-propan-2-yloxyoct-1-en-3-one is sourced from PubChem (CID 58298931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).