fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal

C22H33FO3 — CID 145122729

IUPACfluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(=C)/C=C(\CCOC)C(=C)OC)CC.C=CC=O.CF
InChIInChI=1S/C18H26O2.C3H4O.CH3F/c1-8-14(2)9-10-15(3)16(4)13-18(11-12-19-6)17(5)20-7;1-2-3-4;1-2/h9-10,13H,2-5,8,11-12H2,1,6-7H3;2-3H,1H2;1H3/b10-9-,18-13-;;
InChIKeyIIFFDDRCFGVEHD-SEVBBOPJSA-N
MW364.50 g/mol
LogP5.70
Rot. Bonds11

About fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal

fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal (PubChem CID 145122729) has the molecular formula C22H33FO3 and a molecular weight of 364.50 g/mol. Its IUPAC name is fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal.

Molecular Properties

Compound Namefluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal
PubChem CID145122729
Molecular FormulaC22H33FO3
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Namefluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(=C)/C=C(\CCOC)C(=C)OC)CC.C=CC=O.CF
InChIInChI=1S/C18H26O2.C3H4O.CH3F/c1-8-14(2)9-10-15(3)16(4)13-18(11-12-19-6)17(5)20-7;1-2-3-4;1-2/h9-10,13H,2-5,8,11-12H2,1,6-7H3;2-3H,1H2;1H3/b10-9-,18-13-;;
InChIKeyIIFFDDRCFGVEHD-SEVBBOPJSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.70
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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Frequently Asked Questions

What is the IUPAC name of fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal?
The IUPAC name of fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal (CID 145122729) is fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal.
What is the SMILES notation for fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal?
The canonical SMILES for fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal is C=C(/C=C\C(=C)C(=C)/C=C(\CCOC)C(=C)OC)CC.C=CC=O.CF.
What is the InChIKey of fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal?
The InChIKey is IIFFDDRCFGVEHD-SEVBBOPJSA-N. The full InChI is InChI=1S/C18H26O2.C3H4O.CH3F/c1-8-14(2)9-10-15(3)16(4)13-18(11-12-19-6)17(5)20-7;1-2-3-4;1-2/h9-10,13H,2-5,8,11-12H2,1,6-7H3;2-3H,1H2;1H3/b10-9-,18-13-;;.
What are the key properties of fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal?
fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal has a molecular weight of 364.50 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-triene;prop-2-enal is sourced from PubChem (CID 145122729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).