(E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid

C27H44O3 — CID 59928970

IUPAC(E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC/C(=C/c1ccco1)CCC(=O)O
InChIInChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25(21-22-27(28)29)24-26-20-18-23-30-26/h9-10,18,20,23-24H,2-8,11-17,19,21-22H2,1H3,(H,28,29)/b10-9+,25-24-
InChIKeyPSKFEPUNTIQYKL-GNLBILDPSA-N
MW416.65 g/mol
LogP8.96
Rot. Bonds20

About (E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid

(E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid (PubChem CID 59928970) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid.

Molecular Properties

Compound Name(E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid
PubChem CID59928970
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC/C(=C/c1ccco1)CCC(=O)O
InChIInChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25(21-22-27(28)29)24-26-20-18-23-30-26/h9-10,18,20,23-24H,2-8,11-17,19,21-22H2,1H3,(H,28,29)/b10-9+,25-24-
InChIKeyPSKFEPUNTIQYKL-GNLBILDPSA-N
XLogP8.96
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-2-methylprop-2-enal;heptanoic acid
CID 174912705
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
tetrakis((Z)-octadec-9-enoic acid);titanium
CID 173379495
furan;(Z)-octadec-9-enoic acid
CID 175042790
2-tridec-1-enylfuran
CID 76580057
(Z)-octadec-9-enoic acid;oxoiron
CID 87403080
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid?
The IUPAC name of (E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid (CID 59928970) is (E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid.
What is the SMILES notation for (E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid?
The canonical SMILES for (E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid is CCCCCCCC/C=C/CCCCCCCC/C(=C/c1ccco1)CCC(=O)O.
What is the InChIKey of (E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid?
The InChIKey is PSKFEPUNTIQYKL-GNLBILDPSA-N. The full InChI is InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25(21-22-27(28)29)24-26-20-18-23-30-26/h9-10,18,20,23-24H,2-8,11-17,19,21-22H2,1H3,(H,28,29)/b10-9+,25-24-.
What are the key properties of (E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid?
(E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid has a molecular weight of 416.65 g/mol, XLogP of 8.96, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid is sourced from PubChem (CID 59928970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).