1-ethoxyethyl 6-methyl-5-oxohept-6-enoate

C12H20O4 — CID 23553998

IUPAC1-ethoxyethyl 6-methyl-5-oxohept-6-enoate
SMILESC=C(C)C(=O)CCCC(=O)OC(C)OCC
InChIInChI=1S/C12H20O4/c1-5-15-10(4)16-12(14)8-6-7-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3
InChIKeyRAHGOBZKICSLKN-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds8

About 1-ethoxyethyl 6-methyl-5-oxohept-6-enoate

1-ethoxyethyl 6-methyl-5-oxohept-6-enoate (PubChem CID 23553998) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-ethoxyethyl 6-methyl-5-oxohept-6-enoate.

Molecular Properties

Compound Name1-ethoxyethyl 6-methyl-5-oxohept-6-enoate
PubChem CID23553998
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-ethoxyethyl 6-methyl-5-oxohept-6-enoate
SMILESC=C(C)C(=O)CCCC(=O)OC(C)OCC
InChIInChI=1S/C12H20O4/c1-5-15-10(4)16-12(14)8-6-7-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3
InChIKeyRAHGOBZKICSLKN-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1-ethoxyethyl) decanedioate
CID 87368848
propan-2-yl 8-methyl-7-oxonon-8-enoate
CID 58451728
(8-methyl-7-oxonon-8-en-2-yl) acetate
CID 118877704
2-methyloct-1-en-3-one
CID 12585814
bis(1-ethoxycarbonyloxyethyl) hexanedioate
CID 87582906
methane;1-methoxyethyl 5-oxohexanoate
CID 159759084
1-ethoxyethyl 2-ethoxyprop-2-enoate
CID 23499661
2-methyltridec-1-en-3-one
CID 91110358
2-methylhentriacont-1-en-3-one
CID 153436335
2-methylnonadec-1-en-3-one
CID 150628128
1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 87157374
1-acetyloxyethyl hexadecanoate
CID 165389523

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 6-methyl-5-oxohept-6-enoate?
The IUPAC name of 1-ethoxyethyl 6-methyl-5-oxohept-6-enoate (CID 23553998) is 1-ethoxyethyl 6-methyl-5-oxohept-6-enoate.
What is the SMILES notation for 1-ethoxyethyl 6-methyl-5-oxohept-6-enoate?
The canonical SMILES for 1-ethoxyethyl 6-methyl-5-oxohept-6-enoate is C=C(C)C(=O)CCCC(=O)OC(C)OCC.
What is the InChIKey of 1-ethoxyethyl 6-methyl-5-oxohept-6-enoate?
The InChIKey is RAHGOBZKICSLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-15-10(4)16-12(14)8-6-7-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3.
What are the key properties of 1-ethoxyethyl 6-methyl-5-oxohept-6-enoate?
1-ethoxyethyl 6-methyl-5-oxohept-6-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 6-methyl-5-oxohept-6-enoate is sourced from PubChem (CID 23553998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).