ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate

C19H30O3 — CID 131722424

IUPACethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate
SMILESCCOC(=O)C1(C)C/C=C/CCCCCC/C=C/CCC1=O
InChIInChI=1S/C19H30O3/c1-3-22-18(21)19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17(19)20/h9,11-12,14H,3-8,10,13,15-16H2,1-2H3/b11-9+,14-12+
InChIKeyJRVJCXWXRXOACP-HUJVCGDBSA-N
MW306.45 g/mol
LogP4.76
Rot. Bonds2

About ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate

ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate (PubChem CID 131722424) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate
PubChem CID131722424
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate
SMILESCCOC(=O)C1(C)C/C=C/CCCCCC/C=C/CCC1=O
InChIInChI=1S/C19H30O3/c1-3-22-18(21)19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17(19)20/h9,11-12,14H,3-8,10,13,15-16H2,1-2H3/b11-9+,14-12+
InChIKeyJRVJCXWXRXOACP-HUJVCGDBSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
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trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
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ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
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ethyl 1-fluorocyclopent-3-ene-1-carboxylate
CID 45090301
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate
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ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
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CID 12013534

Frequently Asked Questions

What is the IUPAC name of ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate?
The IUPAC name of ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate (CID 131722424) is ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate.
What is the SMILES notation for ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate?
The canonical SMILES for ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate is CCOC(=O)C1(C)C/C=C/CCCCCC/C=C/CCC1=O.
What is the InChIKey of ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate?
The InChIKey is JRVJCXWXRXOACP-HUJVCGDBSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-22-18(21)19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17(19)20/h9,11-12,14H,3-8,10,13,15-16H2,1-2H3/b11-9+,14-12+.
What are the key properties of ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate?
ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate is sourced from PubChem (CID 131722424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).