ethyl 6-methyl-4-oxohept-6-enoate

C10H16O3 — CID 15103077

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

About ethyl 6-methyl-4-oxohept-6-enoate

ethyl 6-methyl-4-oxohept-6-enoate (PubChem CID 15103077) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 6-methyl-4-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 6-methyl-4-oxohept-6-enoate
PubChem CID15103077
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 6-methyl-4-oxohept-6-enoate
SMILESC=C(C)CC(=O)CCC(=O)OCC
InChIInChI=1S/C10H16O3/c1-4-13-10(12)6-5-9(11)7-8(2)3/h2,4-7H2,1,3H3
InChIKeyBIKXECDMWIYRPC-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-methyl-3-oxooct-7-enoate
CID 86161613
4-O-ethyl 1-O-methyl butanedioate
CID 522068
5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 19745038
ethyl (E)-6-methyl-3-oxooct-6-enoate
CID 10798015
ethyl 5-prop-1-en-2-yloxypentanoate
CID 87413357
diethyl 4-ethylideneheptanedioate
CID 52912519
acetic acid;ethyl 4-oxopentanoate
CID 173361245
ethyl 4-acetyl-5-hydroxyhex-4-enoate
CID 539072
ethyl 4-formylpent-4-enoate
CID 13223493
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 138741807
diethyl 3,16-dioxooctadecanedioate
CID 23533061
diethyl 6-methylideneundecanedioate
CID 57123077

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-oxohept-6-enoate?
The IUPAC name of ethyl 6-methyl-4-oxohept-6-enoate (CID 15103077) is ethyl 6-methyl-4-oxohept-6-enoate.
What is the SMILES notation for ethyl 6-methyl-4-oxohept-6-enoate?
The canonical SMILES for ethyl 6-methyl-4-oxohept-6-enoate is C=C(C)CC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 6-methyl-4-oxohept-6-enoate?
The InChIKey is BIKXECDMWIYRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-13-10(12)6-5-9(11)7-8(2)3/h2,4-7H2,1,3H3.
What are the key properties of ethyl 6-methyl-4-oxohept-6-enoate?
ethyl 6-methyl-4-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-4-oxohept-6-enoate is sourced from PubChem (CID 15103077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).