2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one

C12H18O3 — CID 139654024

IUPAC2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCC(=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-9(2)11(13)5-7-15-8-6-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChIKeyPSPLROOPCQMCBN-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.07
Rot. Bonds8

About 2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one

2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one (PubChem CID 139654024) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one
PubChem CID139654024
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCC(=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-9(2)11(13)5-7-15-8-6-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChIKeyPSPLROOPCQMCBN-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Acetaldehyde bis(2-methacryloylethyl) acetal
CID 129739921
2-Methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
CID 103146762
5-(2,2-Difluoroethoxy)-2-methylpent-1-en-3-one
CID 103147026
5-Methoxy-2-methylhex-1-en-3-one
CID 12576430
5-Ethoxy-2-methylhex-1-en-3-one
CID 14450735
5-Methoxy-2-methylpent-1-en-3-one
CID 14907390
5-Methoxy-2,4-dimethylpent-1-en-3-one
CID 20663748
2-Methyl-5-(2-methylhexoxy)pent-1-en-3-one
CID 20697913
4H-Pyran-4-one, 2,3-dihydro-5-methyl-
CID 45117283
2-Methyl-5-propan-2-yloxypent-1-en-3-one
CID 58330229
CID 58422049
CID 58422049
(4-Methyl-3-oxopent-4-enyl) cyanate
CID 58468589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one?
The IUPAC name of 2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one (CID 139654024) is 2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one?
The canonical SMILES for 2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one is C=C(C)C(=O)CCOCCC(=O)C(=C)C.
What is the InChIKey of 2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one?
The InChIKey is PSPLROOPCQMCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)11(13)5-7-15-8-6-12(14)10(3)4/h1,3,5-8H2,2,4H3.
What are the key properties of 2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one?
2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one has a molecular weight of 210.27 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one is sourced from PubChem (CID 139654024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).