ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate

C14H20O3 — CID 10633559

IUPACethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate
SMILESC=CCC(C=O)(CC=C)C/C=C/C(=O)OCC
InChIInChI=1S/C14H20O3/c1-4-9-14(12-15,10-5-2)11-7-8-13(16)17-6-3/h4-5,7-8,12H,1-2,6,9-11H2,3H3/b8-7+
InChIKeyZDESKSXNBWCGLU-BQYQJAHWSA-N
MW236.31 g/mol
LogP2.83
Rot. Bonds9

About ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate

ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate (PubChem CID 10633559) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate
PubChem CID10633559
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate
SMILESC=CCC(C=O)(CC=C)C/C=C/C(=O)OCC
InChIInChI=1S/C14H20O3/c1-4-9-14(12-15,10-5-2)11-7-8-13(16)17-6-3/h4-5,7-8,12H,1-2,6,9-11H2,3H3/b8-7+
InChIKeyZDESKSXNBWCGLU-BQYQJAHWSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
CID 11459248
ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
CID 134979599
ethyl (E)-4-but-3-enoxybut-2-enoate
CID 80545662
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl 6-methylhepta-2,5-dienoate
CID 71346982
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate?
The IUPAC name of ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate (CID 10633559) is ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate.
What is the SMILES notation for ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate?
The canonical SMILES for ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate is C=CCC(C=O)(CC=C)C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate?
The InChIKey is ZDESKSXNBWCGLU-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-9-14(12-15,10-5-2)11-7-8-13(16)17-6-3/h4-5,7-8,12H,1-2,6,9-11H2,3H3/b8-7+.
What are the key properties of ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate?
ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate has a molecular weight of 236.31 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-formyl-5-prop-2-enylocta-2,7-dienoate is sourced from PubChem (CID 10633559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).