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

C11H20O2 — CID 90191301

IUPAC2-methyl-5-(3-methylbutoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCC(C)C
InChIInChI=1S/C11H20O2/c1-9(2)5-7-13-8-6-11(12)10(3)4/h9H,3,5-8H2,1-2,4H3
InChIKeyZLVYVERZSMBTJP-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.58
Rot. Bonds7

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

2-methyl-5-(3-methylbutoxy)pent-1-en-3-one (PubChem CID 90191301) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-methyl-5-(3-methylbutoxy)pent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(3-methylbutoxy)pent-1-en-3-one
PubChem CID90191301
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-methyl-5-(3-methylbutoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCC(C)C
InChIInChI=1S/C11H20O2/c1-9(2)5-7-13-8-6-11(12)10(3)4/h9H,3,5-8H2,1-2,4H3
InChIKeyZLVYVERZSMBTJP-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methylbutoxy)pent-1-en-3-one?
The IUPAC name of 2-methyl-5-(3-methylbutoxy)pent-1-en-3-one (CID 90191301) is 2-methyl-5-(3-methylbutoxy)pent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-(3-methylbutoxy)pent-1-en-3-one?
The canonical SMILES for 2-methyl-5-(3-methylbutoxy)pent-1-en-3-one is C=C(C)C(=O)CCOCCC(C)C.
What is the InChIKey of 2-methyl-5-(3-methylbutoxy)pent-1-en-3-one?
The InChIKey is ZLVYVERZSMBTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(2)5-7-13-8-6-11(12)10(3)4/h9H,3,5-8H2,1-2,4H3.
What are the key properties of 2-methyl-5-(3-methylbutoxy)pent-1-en-3-one?
2-methyl-5-(3-methylbutoxy)pent-1-en-3-one has a molecular weight of 184.28 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methylbutoxy)pent-1-en-3-one is sourced from PubChem (CID 90191301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).