ethyl 6-methyl-5-oxohept-6-enoate

C10H16O3 — CID 57347841

IUPACethyl 6-methyl-5-oxohept-6-enoate
SMILESC=C(C)C(=O)CCCC(=O)OCC
InChIInChI=1S/C10H16O3/c1-4-13-10(12)7-5-6-9(11)8(2)3/h2,4-7H2,1,3H3
InChIKeyATTCFYPBSIQVBQ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About ethyl 6-methyl-5-oxohept-6-enoate

ethyl 6-methyl-5-oxohept-6-enoate (PubChem CID 57347841) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 6-methyl-5-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 6-methyl-5-oxohept-6-enoate
PubChem CID57347841
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 6-methyl-5-oxohept-6-enoate
SMILESC=C(C)C(=O)CCCC(=O)OCC
InChIInChI=1S/C10H16O3/c1-4-13-10(12)7-5-6-9(11)8(2)3/h2,4-7H2,1,3H3
InChIKeyATTCFYPBSIQVBQ-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-5-oxohept-6-enoate?
The IUPAC name of ethyl 6-methyl-5-oxohept-6-enoate (CID 57347841) is ethyl 6-methyl-5-oxohept-6-enoate.
What is the SMILES notation for ethyl 6-methyl-5-oxohept-6-enoate?
The canonical SMILES for ethyl 6-methyl-5-oxohept-6-enoate is C=C(C)C(=O)CCCC(=O)OCC.
What is the InChIKey of ethyl 6-methyl-5-oxohept-6-enoate?
The InChIKey is ATTCFYPBSIQVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-13-10(12)7-5-6-9(11)8(2)3/h2,4-7H2,1,3H3.
What are the key properties of ethyl 6-methyl-5-oxohept-6-enoate?
ethyl 6-methyl-5-oxohept-6-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-5-oxohept-6-enoate is sourced from PubChem (CID 57347841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).