2-methyl-5-(2-methylhexoxy)pent-1-en-3-one

C13H24O2 — CID 20697913

IUPAC2-methyl-5-(2-methylhexoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCC(C)CCCC
InChIInChI=1S/C13H24O2/c1-5-6-7-12(4)10-15-9-8-13(14)11(2)3/h12H,2,5-10H2,1,3-4H3
InChIKeyLRWIXSNIIXBROQ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds9

About 2-methyl-5-(2-methylhexoxy)pent-1-en-3-one

2-methyl-5-(2-methylhexoxy)pent-1-en-3-one (PubChem CID 20697913) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-methyl-5-(2-methylhexoxy)pent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(2-methylhexoxy)pent-1-en-3-one
PubChem CID20697913
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-methyl-5-(2-methylhexoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCC(C)CCCC
InChIInChI=1S/C13H24O2/c1-5-6-7-12(4)10-15-9-8-13(14)11(2)3/h12H,2,5-10H2,1,3-4H3
InChIKeyLRWIXSNIIXBROQ-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
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'}

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Related Compounds

5-Ethoxy-2-methylhex-1-en-3-one
CID 14450735
5-Methoxy-2,4-dimethylpent-1-en-3-one
CID 20663748
6-Ethoxy-2,4-dimethylhex-1-en-3-one
CID 22992628
5-Methoxy-2,4-dimethylhex-1-en-3-one
CID 23565616
2-Methyl-5-propan-2-yloxypent-1-en-3-one
CID 58330229
(4-Methyl-3-oxopent-4-enyl) 2-methylbutanoate
CID 58607670
3-Methyl-1-(oxetan-3-yl)but-3-ene-1,2-dione
CID 70498578
2-Methyl-1-(oxolan-3-yl)prop-2-en-1-one
CID 79190486
5-Ethoxy-2-methylpent-1-en-3-one
CID 87978048
2-Methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
CID 88591198
2-Methyl-5-(3-oxobutoxy)pent-1-en-3-one
CID 90191285
2-Methyl-5-(3-methylbutoxy)pent-1-en-3-one
CID 90191301

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylhexoxy)pent-1-en-3-one?
The IUPAC name of 2-methyl-5-(2-methylhexoxy)pent-1-en-3-one (CID 20697913) is 2-methyl-5-(2-methylhexoxy)pent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-(2-methylhexoxy)pent-1-en-3-one?
The canonical SMILES for 2-methyl-5-(2-methylhexoxy)pent-1-en-3-one is C=C(C)C(=O)CCOCC(C)CCCC.
What is the InChIKey of 2-methyl-5-(2-methylhexoxy)pent-1-en-3-one?
The InChIKey is LRWIXSNIIXBROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-6-7-12(4)10-15-9-8-13(14)11(2)3/h12H,2,5-10H2,1,3-4H3.
What are the key properties of 2-methyl-5-(2-methylhexoxy)pent-1-en-3-one?
2-methyl-5-(2-methylhexoxy)pent-1-en-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylhexoxy)pent-1-en-3-one is sourced from PubChem (CID 20697913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).