ethyl 9-methyl-7-oxodec-8-enoate

C13H22O3 — CID 24976215

IUPACethyl 9-methyl-7-oxodec-8-enoate
SMILESCCOC(=O)CCCCCC(=O)C=C(C)C
InChIInChI=1S/C13H22O3/c1-4-16-13(15)9-7-5-6-8-12(14)10-11(2)3/h10H,4-9H2,1-3H3
InChIKeyBUCFWAPCLTYDRI-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds8

About ethyl 9-methyl-7-oxodec-8-enoate

ethyl 9-methyl-7-oxodec-8-enoate (PubChem CID 24976215) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 9-methyl-7-oxodec-8-enoate.

Molecular Properties

Compound Nameethyl 9-methyl-7-oxodec-8-enoate
PubChem CID24976215
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 9-methyl-7-oxodec-8-enoate
SMILESCCOC(=O)CCCCCC(=O)C=C(C)C
InChIInChI=1S/C13H22O3/c1-4-16-13(15)9-7-5-6-8-12(14)10-11(2)3/h10H,4-9H2,1-3H3
InChIKeyBUCFWAPCLTYDRI-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 5058538
diethyl hexanedioate
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CID 89052756
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ethyl undecanoate
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pentakis(ethyl octanoate);hexane
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ethyl decanoate;methanol
CID 161391102
23-ethoxy-23-oxotricosanoic acid
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21-ethoxy-21-oxohenicosanoic acid
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ethyl 11-methyl-7-oxododec-10-enoate
CID 71388435

Frequently Asked Questions

What is the IUPAC name of ethyl 9-methyl-7-oxodec-8-enoate?
The IUPAC name of ethyl 9-methyl-7-oxodec-8-enoate (CID 24976215) is ethyl 9-methyl-7-oxodec-8-enoate.
What is the SMILES notation for ethyl 9-methyl-7-oxodec-8-enoate?
The canonical SMILES for ethyl 9-methyl-7-oxodec-8-enoate is CCOC(=O)CCCCCC(=O)C=C(C)C.
What is the InChIKey of ethyl 9-methyl-7-oxodec-8-enoate?
The InChIKey is BUCFWAPCLTYDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-16-13(15)9-7-5-6-8-12(14)10-11(2)3/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 9-methyl-7-oxodec-8-enoate?
ethyl 9-methyl-7-oxodec-8-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methyl-7-oxodec-8-enoate is sourced from PubChem (CID 24976215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).