(2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal

C21H26O4 — CID 86765266

IUPAC(2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal
SMILESC/C=C/C=C/C=C(\C=O)C(OCc1c(O)cccc1CCC)C(C)=O
InChIInChI=1S/C21H26O4/c1-4-6-7-8-11-18(14-22)21(16(3)23)25-15-19-17(10-5-2)12-9-13-20(19)24/h4,6-9,11-14,21,24H,5,10,15H2,1-3H3/b6-4+,8-7+,18-11+
InChIKeyPKFDPDJJEWMKLV-YTJNHXMQSA-N
MW342.44 g/mol
LogP4.08
Rot. Bonds10

About (2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal

(2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal (PubChem CID 86765266) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal.

Molecular Properties

Compound Name(2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal
PubChem CID86765266
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal
SMILESC/C=C/C=C/C=C(\C=O)C(OCc1c(O)cccc1CCC)C(C)=O
InChIInChI=1S/C21H26O4/c1-4-6-7-8-11-18(14-22)21(16(3)23)25-15-19-17(10-5-2)12-9-13-20(19)24/h4,6-9,11-14,21,24H,5,10,15H2,1-3H3/b6-4+,8-7+,18-11+
InChIKeyPKFDPDJJEWMKLV-YTJNHXMQSA-N
XLogP4.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal?
The IUPAC name of (2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal (CID 86765266) is (2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal.
What is the SMILES notation for (2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal?
The canonical SMILES for (2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal is C/C=C/C=C/C=C(\C=O)C(OCc1c(O)cccc1CCC)C(C)=O.
What is the InChIKey of (2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal?
The InChIKey is PKFDPDJJEWMKLV-YTJNHXMQSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-6-7-8-11-18(14-22)21(16(3)23)25-15-19-17(10-5-2)12-9-13-20(19)24/h4,6-9,11-14,21,24H,5,10,15H2,1-3H3/b6-4+,8-7+,18-11+.
What are the key properties of (2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal?
(2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal has a molecular weight of 342.44 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E)-2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal is sourced from PubChem (CID 86765266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).