(3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal

C20H27FO3 — CID 145122260

IUPAC(3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal
SMILESC=C(C)/C=C(/F)C(=C)C(=C)/C(=C\C(=C)OC)COC.C=C(C)C=O
InChIInChI=1S/C16H21FO2.C4H6O/c1-11(2)8-16(17)14(5)13(4)15(10-18-6)9-12(3)19-7;1-4(2)3-5/h8-9H,1,3-5,10H2,2,6-7H3;3H,1H2,2H3/b15-9-,16-8+;
InChIKeyYCOFOJKFYKIFRZ-MOBKBYBYSA-N
MW334.43 g/mol
LogP5.02
Rot. Bonds9

About (3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal

(3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal (PubChem CID 145122260) has the molecular formula C20H27FO3 and a molecular weight of 334.43 g/mol. Its IUPAC name is (3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal.

Molecular Properties

Compound Name(3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal
PubChem CID145122260
Molecular FormulaC20H27FO3
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name(3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal
SMILESC=C(C)/C=C(/F)C(=C)C(=C)/C(=C\C(=C)OC)COC.C=C(C)C=O
InChIInChI=1S/C16H21FO2.C4H6O/c1-11(2)8-16(17)14(5)13(4)15(10-18-6)9-12(3)19-7;1-4(2)3-5/h8-9H,1,3-5,10H2,2,6-7H3;3H,1H2,2H3/b15-9-,16-8+;
InChIKeyYCOFOJKFYKIFRZ-MOBKBYBYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
CID 143383116
4-methoxy-2-methylpenta-2,4-dienal
CID 123705990
ethene;(3Z,7E,11Z)-7-fluoro-2-methoxy-4-(2-methoxyethyl)-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene
CID 145122387
(2E,4Z)-2-(hydroxymethyl)-6-methoxy-4-methylhepta-2,4,6-trienal
CID 88884719
(3E)-2,3-difluoro-5-methoxyhexa-1,3,5-triene
CID 145066149
(3E,7Z)-4-(methoxymethyl)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145122159
ethanol;2-methylprop-2-enal
CID 88639201
2-methyl(113C)prop-2-enal
CID 71749931
acetaldehyde;methyl acetate;2-methylprop-2-enal
CID 174926780
(3E)-4-fluoro-2-methoxyhexa-1,3,5-triene
CID 143875376
benzene;2-methylprop-2-enal
CID 87152273
2-methoxyethanamine;2-methylprop-2-enal
CID 144696365

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal?
The IUPAC name of (3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal (CID 145122260) is (3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal.
What is the SMILES notation for (3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal?
The canonical SMILES for (3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal is C=C(C)/C=C(/F)C(=C)C(=C)/C(=C\C(=C)OC)COC.C=C(C)C=O.
What is the InChIKey of (3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal?
The InChIKey is YCOFOJKFYKIFRZ-MOBKBYBYSA-N. The full InChI is InChI=1S/C16H21FO2.C4H6O/c1-11(2)8-16(17)14(5)13(4)15(10-18-6)9-12(3)19-7;1-4(2)3-5/h8-9H,1,3-5,10H2,2,6-7H3;3H,1H2,2H3/b15-9-,16-8+;.
What are the key properties of (3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal?
(3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal has a molecular weight of 334.43 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-7-fluoro-2-methoxy-4-(methoxymethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-2-enal is sourced from PubChem (CID 145122260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).