fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene

C28H47FO3 — CID 145122444

IUPACfluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/COC)C(=C)OC.C=CC.C=O.CF
InChIInChI=1S/C23H36O2.C3H6.CH3F.CH2O/c1-10-17(2)11-12-18(3)19(4)13-14-20(5)21(6)15-23(16-24-8)22(7)25-9;1-3-2;2*1-2/h13-15,17-18H,4-7,10-12,16H2,1-3,8-9H3;3H,1H2,2H3;1H3;1H2/b14-13-,23-15-;;;
InChIKeyDVVARJRKUQXJOV-MHDWEPMPSA-N
MW450.68 g/mol
LogP8.00
Rot. Bonds13

About fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene

fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene (PubChem CID 145122444) has the molecular formula C28H47FO3 and a molecular weight of 450.68 g/mol. Its IUPAC name is fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene.

Molecular Properties

Compound Namefluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene
PubChem CID145122444
Molecular FormulaC28H47FO3
Molecular Weight450.68 g/mol
Exact Mass450.35
IUPAC Namefluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/COC)C(=C)OC.C=CC.C=O.CF
InChIInChI=1S/C23H36O2.C3H6.CH3F.CH2O/c1-10-17(2)11-12-18(3)19(4)13-14-20(5)21(6)15-23(16-24-8)22(7)25-9;1-3-2;2*1-2/h13-15,17-18H,4-7,10-12,16H2,1-3,8-9H3;3H,1H2,2H3;1H3;1H2/b14-13-,23-15-;;;
InChIKeyDVVARJRKUQXJOV-MHDWEPMPSA-N
XLogP8.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.68
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene?
The IUPAC name of fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene (CID 145122444) is fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene.
What is the SMILES notation for fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene?
The canonical SMILES for fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene is C=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/COC)C(=C)OC.C=CC.C=O.CF.
What is the InChIKey of fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene?
The InChIKey is DVVARJRKUQXJOV-MHDWEPMPSA-N. The full InChI is InChI=1S/C23H36O2.C3H6.CH3F.CH2O/c1-10-17(2)11-12-18(3)19(4)13-14-20(5)21(6)15-23(16-24-8)22(7)25-9;1-3-2;2*1-2/h13-15,17-18H,4-7,10-12,16H2,1-3,8-9H3;3H,1H2,2H3;1H3;1H2/b14-13-,23-15-;;;.
What are the key properties of fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene?
fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene has a molecular weight of 450.68 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;formaldehyde;(3Z,7Z)-2-methoxy-3-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene is sourced from PubChem (CID 145122444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).