(Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid

C12H16O4 — CID 87949765

IUPAC(Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid
SMILESCCCCC=CC=COC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H16O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h5-10H,2-4H2,1H3,(H,13,14)/b6-5?,9-8-,10-7?
InChIKeyXBUMZXALUFUQPY-RAZIYNIQSA-N
MW224.26 g/mol
LogP2.43
Rot. Bonds7

About (Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid

(Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid (PubChem CID 87949765) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid
PubChem CID87949765
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid
SMILESCCCCC=CC=COC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H16O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h5-10H,2-4H2,1H3,(H,13,14)/b6-5?,9-8-,10-7?
InChIKeyXBUMZXALUFUQPY-RAZIYNIQSA-N
XLogP2.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-oxo-4-pent-1-enoxybut-2-enoic acid
CID 150808319
octadeca-2,11,13-trienoic acid
CID 173322272
octa-1,3-dienyl acetate
CID 54107935
(2Z,4E)-deca-2,4-dienoic acid
CID 5282780
(Z)-4-dodec-7-enoxy-4-oxobut-2-enoic acid
CID 156869813
triaconta-2,4-dienoic acid
CID 54201076
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
pentadeca-2,4-dienoic acid
CID 54493784
CID 158204021
CID 158204021
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809

Frequently Asked Questions

What is the IUPAC name of (Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid (CID 87949765) is (Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid is CCCCC=CC=COC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid?
The InChIKey is XBUMZXALUFUQPY-RAZIYNIQSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h5-10H,2-4H2,1H3,(H,13,14)/b6-5?,9-8-,10-7?.
What are the key properties of (Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid?
(Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 87949765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).