2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal

C16H19FO2 — CID 54083876

IUPAC2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
SMILESCOc1cc(C)c(C=CC(C)=C(F)C=O)c(C)c1C
InChIInChI=1S/C16H19FO2/c1-10(15(17)9-18)6-7-14-11(2)8-16(19-5)13(4)12(14)3/h6-9H,1-5H3
InChIKeyMPAJCVYLZHQLIK-UHFFFAOYSA-N
MW262.32 g/mol
LogP4.08
Rot. Bonds4

About 2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal

2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal (PubChem CID 54083876) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
PubChem CID54083876
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Name2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
SMILESCOc1cc(C)c(C=CC(C)=C(F)C=O)c(C)c1C
InChIInChI=1S/C16H19FO2/c1-10(15(17)9-18)6-7-14-11(2)8-16(19-5)13(4)12(14)3/h6-9H,1-5H3
InChIKeyMPAJCVYLZHQLIK-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

(2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 88735385
ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate
CID 13065012
ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 13018667
4-ethyl-2-fluoro-7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54554255
5-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,6,7-trimethylnona-2,4,6,8-tetraenoic acid
CID 54269110
1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
CID 163113562
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid
CID 20508469
9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal
CID 54211374
lithium (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23701574
1-methoxy-4-[(1Z,3Z,5Z,7Z)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,3,5-trimethylbenzene
CID 6440209
(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
CID 15125086

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal?
The IUPAC name of 2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal (CID 54083876) is 2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal.
What is the SMILES notation for 2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal?
The canonical SMILES for 2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal is COc1cc(C)c(C=CC(C)=C(F)C=O)c(C)c1C.
What is the InChIKey of 2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal?
The InChIKey is MPAJCVYLZHQLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2/c1-10(15(17)9-18)6-7-14-11(2)8-16(19-5)13(4)12(14)3/h6-9H,1-5H3.
What are the key properties of 2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal?
2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal has a molecular weight of 262.32 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal is sourced from PubChem (CID 54083876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).