4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one

C14H26O2 — CID 89188364

IUPAC4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one
SMILESC=C(C)C(=O)C(CC)(CC)OCCCCC
InChIInChI=1S/C14H26O2/c1-6-9-10-11-16-14(7-2,8-3)13(15)12(4)5/h4,6-11H2,1-3,5H3
InChIKeyHQBKXYPXVQHQRQ-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.90
Rot. Bonds9

About 4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one

4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one (PubChem CID 89188364) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one
PubChem CID89188364
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one
SMILESC=C(C)C(=O)C(CC)(CC)OCCCCC
InChIInChI=1S/C14H26O2/c1-6-9-10-11-16-14(7-2,8-3)13(15)12(4)5/h4,6-11H2,1-3,5H3
InChIKeyHQBKXYPXVQHQRQ-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.90
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 4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one?
The IUPAC name of 4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one (CID 89188364) is 4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one?
The canonical SMILES for 4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one is C=C(C)C(=O)C(CC)(CC)OCCCCC.
What is the InChIKey of 4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one?
The InChIKey is HQBKXYPXVQHQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-9-10-11-16-14(7-2,8-3)13(15)12(4)5/h4,6-11H2,1-3,5H3.
What are the key properties of 4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one?
4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one has a molecular weight of 226.36 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-4-pentoxyhex-1-en-3-one is sourced from PubChem (CID 89188364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).