ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene

C37H67FO4 — CID 145122092

IUPACethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene
SMILESC=C(/C=C(\OCCOC)C(=C)OC)C(=C)/C(F)=C\C(=C)C(C)CCC(C)C(C)CCC(C)C.C=CC.C=O.CC.CC
InChIInChI=1S/C29H47FO3.C3H6.2C2H6.CH2O/c1-20(2)12-13-21(3)22(4)14-15-23(5)24(6)18-28(30)26(8)25(7)19-29(27(9)32-11)33-17-16-31-10;1-3-2;3*1-2/h18-23H,6-9,12-17H2,1-5,10-11H3;3H,1H2,2H3;2*1-2H3;1H2/b28-18+,29-19+;;;;
InChIKeyBHLZMPBCYWQCBP-ILCGJTRWSA-N
MW594.94 g/mol
LogP11.40
Rot. Bonds18

About ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene

ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene (PubChem CID 145122092) has the molecular formula C37H67FO4 and a molecular weight of 594.94 g/mol. Its IUPAC name is ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene.

Molecular Properties

Compound Nameethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene
PubChem CID145122092
Molecular FormulaC37H67FO4
Molecular Weight594.94 g/mol
Exact Mass594.50
IUPAC Nameethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene
SMILESC=C(/C=C(\OCCOC)C(=C)OC)C(=C)/C(F)=C\C(=C)C(C)CCC(C)C(C)CCC(C)C.C=CC.C=O.CC.CC
InChIInChI=1S/C29H47FO3.C3H6.2C2H6.CH2O/c1-20(2)12-13-21(3)22(4)14-15-23(5)24(6)18-28(30)26(8)25(7)19-29(27(9)32-11)33-17-16-31-10;1-3-2;3*1-2/h18-23H,6-9,12-17H2,1-5,10-11H3;3H,1H2,2H3;2*1-2H3;1H2/b28-18+,29-19+;;;;
InChIKeyBHLZMPBCYWQCBP-ILCGJTRWSA-N
XLogP11.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.94
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene?
The IUPAC name of ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene (CID 145122092) is ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene.
What is the SMILES notation for ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene?
The canonical SMILES for ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene is C=C(/C=C(\OCCOC)C(=C)OC)C(=C)/C(F)=C\C(=C)C(C)CCC(C)C(C)CCC(C)C.C=CC.C=O.CC.CC.
What is the InChIKey of ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene?
The InChIKey is BHLZMPBCYWQCBP-ILCGJTRWSA-N. The full InChI is InChI=1S/C29H47FO3.C3H6.2C2H6.CH2O/c1-20(2)12-13-21(3)22(4)14-15-23(5)24(6)18-28(30)26(8)25(7)19-29(27(9)32-11)33-17-16-31-10;1-3-2;3*1-2/h18-23H,6-9,12-17H2,1-5,10-11H3;3H,1H2,2H3;2*1-2H3;1H2/b28-18+,29-19+;;;;.
What are the key properties of ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene?
ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene has a molecular weight of 594.94 g/mol, XLogP of 11.40, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,7E)-7-fluoro-2-methoxy-3-(2-methoxyethoxy)-10,13,14,17-tetramethyl-5,6,9-trimethylideneoctadeca-1,3,7-triene;formaldehyde;prop-1-ene is sourced from PubChem (CID 145122092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).