2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate

C14H24O4 — CID 171443242

IUPAC2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate
SMILESC=CC(=O)CCCCOCCOC(=O)C(C)CC
InChIInChI=1S/C14H24O4/c1-4-12(3)14(16)18-11-10-17-9-7-6-8-13(15)5-2/h5,12H,2,4,6-11H2,1,3H3
InChIKeyAKMJZFSRYMASEM-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.52
Rot. Bonds11

About 2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate

2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate (PubChem CID 171443242) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate
PubChem CID171443242
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate
SMILESC=CC(=O)CCCCOCCOC(=O)C(C)CC
InChIInChI=1S/C14H24O4/c1-4-12(3)14(16)18-11-10-17-9-7-6-8-13(15)5-2/h5,12H,2,4,6-11H2,1,3H3
InChIKeyAKMJZFSRYMASEM-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-Methyl-5-oxohept-6-enyl) prop-2-enoate
CID 23590321
6-Oxooct-7-enyl 2-methylpropanoate
CID 58298920
7-[2-(2-Pentoxyethoxy)ethoxy]hept-1-en-3-one
CID 58427487
2-(2-Methylpent-4-enoyloxy)hexyl 2-methylpent-4-enoate
CID 71464884
[5-Oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] propanoate
CID 124176788
Bis(5-oxohept-6-enyl) oxalate
CID 142734070
5-Oxohept-6-enyl acetate
CID 150863598
[2-(Methoxymethyl)-5-oxohept-6-enyl] prop-2-enoate
CID 155086859
[2-(3-Methylbutoxymethyl)-5-oxohept-6-enyl] prop-2-enoate
CID 156058016
2-Hydroxyethyl 4-methyl-5-oxohept-6-enoate
CID 174647647
6-Methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 157454995
[6-[6-[2-(2-Methylbutanoyloxy)ethoxy]-6-oxohexoxy]-6-oxohexyl] 5-oxohept-6-enoate
CID 160149383

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate?
The IUPAC name of 2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate (CID 171443242) is 2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate is C=CC(=O)CCCCOCCOC(=O)C(C)CC.
What is the InChIKey of 2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate?
The InChIKey is AKMJZFSRYMASEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-12(3)14(16)18-11-10-17-9-7-6-8-13(15)5-2/h5,12H,2,4,6-11H2,1,3H3.
What are the key properties of 2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate?
2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate has a molecular weight of 256.34 g/mol, XLogP of 2.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxohept-6-enoxy)ethyl 2-methylbutanoate is sourced from PubChem (CID 171443242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).