(1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane

C41H65FO2 — CID 139514770

IUPAC(1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane
SMILESCCCOC(=C(C)\C(=C(OCC)\C(C)=C(C)\C(C)=C1/CCCC/C1=C(C)\C(C)=C\C(C)=C(C)C)C(C)CC)/C(=C/F)CCC
InChIInChI=1S/C41H65FO2/c1-15-21-36(26-42)40(44-24-16-2)35(14)39(28(7)17-3)41(43-18-4)34(13)32(11)33(12)38-23-20-19-22-37(38)31(10)30(9)25-29(8)27(5)6/h25-26,28H,15-24H2,1-14H3/b30-25+,34-32+,36-26+,37-31+,38-33+,40-35-,41-39-
InChIKeyDDNLEUOBFVHYOS-VUIFDLLDSA-N
MW608.97 g/mol
LogP13.52
Rot. Bonds15

About (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane

(1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane (PubChem CID 139514770) has the molecular formula C41H65FO2 and a molecular weight of 608.97 g/mol. Its IUPAC name is (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane.

Molecular Properties

Compound Name(1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane
PubChem CID139514770
Molecular FormulaC41H65FO2
Molecular Weight608.97 g/mol
Exact Mass608.50
IUPAC Name(1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane
SMILESCCCOC(=C(C)\C(=C(OCC)\C(C)=C(C)\C(C)=C1/CCCC/C1=C(C)\C(C)=C\C(C)=C(C)C)C(C)CC)/C(=C/F)CCC
InChIInChI=1S/C41H65FO2/c1-15-21-36(26-42)40(44-24-16-2)35(14)39(28(7)17-3)41(43-18-4)34(13)32(11)33(12)38-23-20-19-22-37(38)31(10)30(9)25-29(8)27(5)6/h25-26,28H,15-24H2,1-14H3/b30-25+,34-32+,36-26+,37-31+,38-33+,40-35-,41-39-
InChIKeyDDNLEUOBFVHYOS-VUIFDLLDSA-N
XLogP13.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.97
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane?
The IUPAC name of (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane (CID 139514770) is (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane.
What is the SMILES notation for (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane?
The canonical SMILES for (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane is CCCOC(=C(C)\C(=C(OCC)\C(C)=C(C)\C(C)=C1/CCCC/C1=C(C)\C(C)=C\C(C)=C(C)C)C(C)CC)/C(=C/F)CCC.
What is the InChIKey of (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane?
The InChIKey is DDNLEUOBFVHYOS-VUIFDLLDSA-N. The full InChI is InChI=1S/C41H65FO2/c1-15-21-36(26-42)40(44-24-16-2)35(14)39(28(7)17-3)41(43-18-4)34(13)32(11)33(12)38-23-20-19-22-37(38)31(10)30(9)25-29(8)27(5)6/h25-26,28H,15-24H2,1-14H3/b30-25+,34-32+,36-26+,37-31+,38-33+,40-35-,41-39-.
What are the key properties of (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane?
(1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane has a molecular weight of 608.97 g/mol, XLogP of 13.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2E)-1-[(3E,5Z,7Z,9E)-6-butan-2-yl-5-ethoxy-9-(fluoromethylidene)-3,4,7-trimethyl-8-propoxydodeca-3,5,7-trien-2-ylidene]-2-[(3E)-3,5,6-trimethylhepta-3,5-dien-2-ylidene]cyclohexane is sourced from PubChem (CID 139514770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).