[(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate

C14H20O3 — CID 164665904

IUPAC[(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate
SMILESC=CCCCC(=O)/C=C/C(=O)O[C@H](C)CC=C
InChIInChI=1S/C14H20O3/c1-4-6-7-9-13(15)10-11-14(16)17-12(3)8-5-2/h4-5,10-12H,1-2,6-9H2,3H3/b11-10+/t12-/m1/s1
InChIKeyBFTKRTVKGRUJDK-HCRIHEDKSA-N
MW236.31 g/mol
LogP2.98
Rot. Bonds9

About [(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate

[(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate (PubChem CID 164665904) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate.

Molecular Properties

Compound Name[(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate
PubChem CID164665904
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate
SMILESC=CCCCC(=O)/C=C/C(=O)O[C@H](C)CC=C
InChIInChI=1S/C14H20O3/c1-4-6-7-9-13(15)10-11-14(16)17-12(3)8-5-2/h4-5,10-12H,1-2,6-9H2,3H3/b11-10+/t12-/m1/s1
InChIKeyBFTKRTVKGRUJDK-HCRIHEDKSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate?
The IUPAC name of [(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate (CID 164665904) is [(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate.
What is the SMILES notation for [(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate?
The canonical SMILES for [(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate is C=CCCCC(=O)/C=C/C(=O)O[C@H](C)CC=C.
What is the InChIKey of [(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate?
The InChIKey is BFTKRTVKGRUJDK-HCRIHEDKSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-6-7-9-13(15)10-11-14(16)17-12(3)8-5-2/h4-5,10-12H,1-2,6-9H2,3H3/b11-10+/t12-/m1/s1.
What are the key properties of [(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate?
[(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate has a molecular weight of 236.31 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-pent-4-en-2-yl] (2E)-4-oxonona-2,8-dienoate is sourced from PubChem (CID 164665904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).