(E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid

C18H20O3 — CID 87410997

IUPAC(E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid
SMILESC#CC#C/C=C/CCCCCCC(C(=O)O)c1ccco1
InChIInChI=1S/C18H20O3/c1-2-3-4-5-6-7-8-9-10-11-13-16(18(19)20)17-14-12-15-21-17/h1,5-6,12,14-16H,7-11,13H2,(H,19,20)/b6-5+
InChIKeyFJPDXVDGLIIHAR-AATRIKPKSA-N
MW284.36 g/mol
LogP3.98
Rot. Bonds9

About (E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid

(E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid (PubChem CID 87410997) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid.

Molecular Properties

Compound Name(E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid
PubChem CID87410997
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid
SMILESC#CC#C/C=C/CCCCCCC(C(=O)O)c1ccco1
InChIInChI=1S/C18H20O3/c1-2-3-4-5-6-7-8-9-10-11-13-16(18(19)20)17-14-12-15-21-17/h1,5-6,12,14-16H,7-11,13H2,(H,19,20)/b6-5+
InChIKeyFJPDXVDGLIIHAR-AATRIKPKSA-N
XLogP3.98
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid?
The IUPAC name of (E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid (CID 87410997) is (E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid.
What is the SMILES notation for (E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid?
The canonical SMILES for (E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid is C#CC#C/C=C/CCCCCCC(C(=O)O)c1ccco1.
What is the InChIKey of (E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid?
The InChIKey is FJPDXVDGLIIHAR-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20O3/c1-2-3-4-5-6-7-8-9-10-11-13-16(18(19)20)17-14-12-15-21-17/h1,5-6,12,14-16H,7-11,13H2,(H,19,20)/b6-5+.
What are the key properties of (E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid?
(E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid is sourced from PubChem (CID 87410997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).