(2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid

C25H20O2 — CID 51040632

IUPAC(2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2ccc3cccc4ccc1c2c34)=C\C(=O)O
InChIInChI=1S/C25H20O2/c1-16(15-23(26)27)5-3-6-17(2)21-13-11-20-10-9-18-7-4-8-19-12-14-22(21)25(20)24(18)19/h3-15H,1-2H3,(H,26,27)/b5-3+,16-15+,17-6+
InChIKeyKFMQSDRWGHDDBY-UNRVZEGUSA-N
MW352.43 g/mol
LogP6.57
Rot. Bonds4

About (2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid

(2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid (PubChem CID 51040632) has the molecular formula C25H20O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid
PubChem CID51040632
Molecular FormulaC25H20O2
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name(2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2ccc3cccc4ccc1c2c34)=C\C(=O)O
InChIInChI=1S/C25H20O2/c1-16(15-23(26)27)5-3-6-17(2)21-13-11-20-10-9-18-7-4-8-19-12-14-22(21)25(20)24(18)19/h3-15H,1-2H3,(H,26,27)/b5-3+,16-15+,17-6+
InChIKeyKFMQSDRWGHDDBY-UNRVZEGUSA-N
XLogP6.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid (CID 51040632) is (2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid is CC(/C=C/C=C(\C)c1ccc2ccc3cccc4ccc1c2c34)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid?
The InChIKey is KFMQSDRWGHDDBY-UNRVZEGUSA-N. The full InChI is InChI=1S/C25H20O2/c1-16(15-23(26)27)5-3-6-17(2)21-13-11-20-10-9-18-7-4-8-19-12-14-22(21)25(20)24(18)19/h3-15H,1-2H3,(H,26,27)/b5-3+,16-15+,17-6+.
What are the key properties of (2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid?
(2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid has a molecular weight of 352.43 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-3-methyl-7-pyren-1-ylocta-2,4,6-trienoic acid is sourced from PubChem (CID 51040632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).