(4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene

C29H44F2O2 — CID 145122840

IUPAC(4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene
SMILESC=C(/C=C(/COC)C(=C)CC)C(=C)/C(F)=C(\F)C(=C)C(C)/C=C\C(C)CC.C=C(C)C.C=O
InChIInChI=1S/C24H34F2O.C4H8.CH2O/c1-10-16(3)12-13-18(5)20(7)23(25)24(26)21(8)19(6)14-22(15-27-9)17(4)11-2;1-4(2)3;1-2/h12-14,16,18H,4,6-8,10-11,15H2,1-3,5,9H3;1H2,2-3H3;1H2/b13-12-,22-14-,24-23-;;
InChIKeyZDKCFVMVSRDNGZ-XDGQOWQOSA-N
MW462.67 g/mol
LogP8.98
Rot. Bonds12

About (4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene

(4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene (PubChem CID 145122840) has the molecular formula C29H44F2O2 and a molecular weight of 462.67 g/mol. Its IUPAC name is (4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene.

Molecular Properties

Compound Name(4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene
PubChem CID145122840
Molecular FormulaC29H44F2O2
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene
SMILESC=C(/C=C(/COC)C(=C)CC)C(=C)/C(F)=C(\F)C(=C)C(C)/C=C\C(C)CC.C=C(C)C.C=O
InChIInChI=1S/C24H34F2O.C4H8.CH2O/c1-10-16(3)12-13-18(5)20(7)23(25)24(26)21(8)19(6)14-22(15-27-9)17(4)11-2;1-4(2)3;1-2/h12-14,16,18H,4,6-8,10-11,15H2,1-3,5,9H3;1H2,2-3H3;1H2/b13-12-,22-14-,24-23-;;
InChIKeyZDKCFVMVSRDNGZ-XDGQOWQOSA-N
XLogP8.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene?
The IUPAC name of (4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene (CID 145122840) is (4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene.
What is the SMILES notation for (4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene?
The canonical SMILES for (4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene is C=C(/C=C(/COC)C(=C)CC)C(=C)/C(F)=C(\F)C(=C)C(C)/C=C\C(C)CC.C=C(C)C.C=O.
What is the InChIKey of (4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene?
The InChIKey is ZDKCFVMVSRDNGZ-XDGQOWQOSA-N. The full InChI is InChI=1S/C24H34F2O.C4H8.CH2O/c1-10-16(3)12-13-18(5)20(7)23(25)24(26)21(8)19(6)14-22(15-27-9)17(4)11-2;1-4(2)3;1-2/h12-14,16,18H,4,6-8,10-11,15H2,1-3,5,9H3;1H2,2-3H3;1H2/b13-12-,22-14-,24-23-;;.
What are the key properties of (4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene?
(4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene has a molecular weight of 462.67 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z,12Z)-8,9-difluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;formaldehyde;2-methylprop-1-ene is sourced from PubChem (CID 145122840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).