(2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid

C18H12O4 — CID 6439346

IUPAC(2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid
SMILESO=C(O)/C=C/C#CC#C/C=C/C=C/C=C/C=C1/C=CC(=O)O1
InChIInChI=1S/C18H12O4/c19-17(20)13-11-9-7-5-3-1-2-4-6-8-10-12-16-14-15-18(21)22-16/h1-2,4,6,8,10-15H,(H,19,20)/b2-1+,6-4+,10-8+,13-11+,16-12-
InChIKeyPINXAKGQRZGYOZ-LNUZTLHMSA-N
MW292.29 g/mol
LogP2.30
Rot. Bonds4

About (2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid

(2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid (PubChem CID 6439346) has the molecular formula C18H12O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid.

Molecular Properties

Compound Name(2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid
PubChem CID6439346
Molecular FormulaC18H12O4
Molecular Weight292.29 g/mol
Exact Mass292.07
IUPAC Name(2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid
SMILESO=C(O)/C=C/C#CC#C/C=C/C=C/C=C/C=C1/C=CC(=O)O1
InChIInChI=1S/C18H12O4/c19-17(20)13-11-9-7-5-3-1-2-4-6-8-10-12-16-14-15-18(21)22-16/h1-2,4,6,8,10-15H,(H,19,20)/b2-1+,6-4+,10-8+,13-11+,16-12-
InChIKeyPINXAKGQRZGYOZ-LNUZTLHMSA-N
XLogP2.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid?
The IUPAC name of (2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid (CID 6439346) is (2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid.
What is the SMILES notation for (2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid?
The canonical SMILES for (2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid is O=C(O)/C=C/C#CC#C/C=C/C=C/C=C/C=C1/C=CC(=O)O1.
What is the InChIKey of (2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid?
The InChIKey is PINXAKGQRZGYOZ-LNUZTLHMSA-N. The full InChI is InChI=1S/C18H12O4/c19-17(20)13-11-9-7-5-3-1-2-4-6-8-10-12-16-14-15-18(21)22-16/h1-2,4,6,8,10-15H,(H,19,20)/b2-1+,6-4+,10-8+,13-11+,16-12-.
What are the key properties of (2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid?
(2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8E,10E,12E,14Z)-14-(5-oxofuran-2-ylidene)tetradeca-2,8,10,12-tetraen-4,6-diynoic acid is sourced from PubChem (CID 6439346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).