ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene

C27H45FO3 — CID 145122118

IUPACethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene
SMILESC=C(/C=C(\OC)C(=C)OC)C(=C)/C(F)=C\C(=C)C(C)CCC(C)C.C=CC.C=O.CC
InChIInChI=1S/C21H31FO2.C3H6.C2H6.CH2O/c1-14(2)10-11-15(3)16(4)12-20(22)18(6)17(5)13-21(24-9)19(7)23-8;1-3-2;2*1-2/h12-15H,4-7,10-11H2,1-3,8-9H3;3H,1H2,2H3;1-2H3;1H2/b20-12+,21-13+;;;
InChIKeyCAFBMAQITXHQGB-LSLBEZLLSA-N
MW436.65 g/mol
LogP8.30
Rot. Bonds11

About ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene

ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene (PubChem CID 145122118) has the molecular formula C27H45FO3 and a molecular weight of 436.65 g/mol. Its IUPAC name is ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene.

Molecular Properties

Compound Nameethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene
PubChem CID145122118
Molecular FormulaC27H45FO3
Molecular Weight436.65 g/mol
Exact Mass436.34
IUPAC Nameethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene
SMILESC=C(/C=C(\OC)C(=C)OC)C(=C)/C(F)=C\C(=C)C(C)CCC(C)C.C=CC.C=O.CC
InChIInChI=1S/C21H31FO2.C3H6.C2H6.CH2O/c1-14(2)10-11-15(3)16(4)12-20(22)18(6)17(5)13-21(24-9)19(7)23-8;1-3-2;2*1-2/h12-15H,4-7,10-11H2,1-3,8-9H3;3H,1H2,2H3;1-2H3;1H2/b20-12+,21-13+;;;
InChIKeyCAFBMAQITXHQGB-LSLBEZLLSA-N
XLogP8.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.65
LogP ≤ 58.30
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 ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene?
The IUPAC name of ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene (CID 145122118) is ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene.
What is the SMILES notation for ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene?
The canonical SMILES for ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene is C=C(/C=C(\OC)C(=C)OC)C(=C)/C(F)=C\C(=C)C(C)CCC(C)C.C=CC.C=O.CC.
What is the InChIKey of ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene?
The InChIKey is CAFBMAQITXHQGB-LSLBEZLLSA-N. The full InChI is InChI=1S/C21H31FO2.C3H6.C2H6.CH2O/c1-14(2)10-11-15(3)16(4)12-20(22)18(6)17(5)13-21(24-9)19(7)23-8;1-3-2;2*1-2/h12-15H,4-7,10-11H2,1-3,8-9H3;3H,1H2,2H3;1-2H3;1H2/b20-12+,21-13+;;;.
What are the key properties of ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene?
ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene has a molecular weight of 436.65 g/mol, XLogP of 8.30, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,7E)-7-fluoro-2,3-dimethoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;formaldehyde;prop-1-ene is sourced from PubChem (CID 145122118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).