ethyl 4-(trioxidanyl)dec-2-enoate

C12H22O5 — CID 150095448

IUPACethyl 4-(trioxidanyl)dec-2-enoate
SMILESCCCCCCC(C=CC(=O)OCC)OOO
InChIInChI=1S/C12H22O5/c1-3-5-6-7-8-11(16-17-14)9-10-12(13)15-4-2/h9-11,14H,3-8H2,1-2H3
InChIKeyDUCWXWVHQWOMCW-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.87
Rot. Bonds10

About ethyl 4-(trioxidanyl)dec-2-enoate

ethyl 4-(trioxidanyl)dec-2-enoate (PubChem CID 150095448) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is ethyl 4-(trioxidanyl)dec-2-enoate.

Molecular Properties

Compound Nameethyl 4-(trioxidanyl)dec-2-enoate
PubChem CID150095448
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nameethyl 4-(trioxidanyl)dec-2-enoate
SMILESCCCCCCC(C=CC(=O)OCC)OOO
InChIInChI=1S/C12H22O5/c1-3-5-6-7-8-11(16-17-14)9-10-12(13)15-4-2/h9-11,14H,3-8H2,1-2H3
InChIKeyDUCWXWVHQWOMCW-UHFFFAOYSA-N
XLogP2.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4R)-4-(methoxymethoxy)non-2-enoate
CID 14737920
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1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
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bis(2-hexyldecyl) (E)-but-2-enedioate
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ethyl (E)-octadec-2-enoate
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ethyl tridec-2-enoate
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ethyl 2-(3-hydroxypropyl)octanoate
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(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trioxidanyl)dec-2-enoate?
The IUPAC name of ethyl 4-(trioxidanyl)dec-2-enoate (CID 150095448) is ethyl 4-(trioxidanyl)dec-2-enoate.
What is the SMILES notation for ethyl 4-(trioxidanyl)dec-2-enoate?
The canonical SMILES for ethyl 4-(trioxidanyl)dec-2-enoate is CCCCCCC(C=CC(=O)OCC)OOO.
What is the InChIKey of ethyl 4-(trioxidanyl)dec-2-enoate?
The InChIKey is DUCWXWVHQWOMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-5-6-7-8-11(16-17-14)9-10-12(13)15-4-2/h9-11,14H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(trioxidanyl)dec-2-enoate?
ethyl 4-(trioxidanyl)dec-2-enoate has a molecular weight of 246.30 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trioxidanyl)dec-2-enoate is sourced from PubChem (CID 150095448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).