(2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid

C20H20O2 — CID 156613619

IUPAC(2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid
SMILESCC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CC=Cc2ccccc21
InChIInChI=1S/C20H20O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-10,12-14H,11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
InChIKeyZMQDHBXPEWMCDT-VOYUZAMQSA-N
MW292.38 g/mol
LogP5.02
Rot. Bonds4

About (2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid

(2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid (PubChem CID 156613619) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid
PubChem CID156613619
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name(2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid
SMILESCC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CC=Cc2ccccc21
InChIInChI=1S/C20H20O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-10,12-14H,11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
InChIKeyZMQDHBXPEWMCDT-VOYUZAMQSA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid (CID 156613619) is (2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid is CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CC=Cc2ccccc21.
What is the InChIKey of (2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid?
The InChIKey is ZMQDHBXPEWMCDT-VOYUZAMQSA-N. The full InChI is InChI=1S/C20H20O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-10,12-14H,11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+.
What are the key properties of (2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid?
(2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid has a molecular weight of 292.38 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid is sourced from PubChem (CID 156613619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).