2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate

C31H43FO3 — CID 145122851

IUPAC2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C(=C\C(=C)C(C)CCC(C)C)OCCOC(C)=O)CC
InChIInChI=1S/C31H43FO3/c1-12-22(4)14-16-24(6)27(9)30(32)19-26(8)28(10)31(35-18-17-34-29(11)33)20-25(7)23(5)15-13-21(2)3/h14,16,19-21,23H,4,6-10,12-13,15,17-18H2,1-3,5,11H3/b16-14-,30-19+,31-20+
InChIKeySZVPWPUSVFVGMN-MMJQBCLVSA-N
MW482.68 g/mol
LogP8.68
Rot. Bonds17

About 2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate

2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate (PubChem CID 145122851) has the molecular formula C31H43FO3 and a molecular weight of 482.68 g/mol. Its IUPAC name is 2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate
PubChem CID145122851
Molecular FormulaC31H43FO3
Molecular Weight482.68 g/mol
Exact Mass482.32
IUPAC Name2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C(=C\C(=C)C(C)CCC(C)C)OCCOC(C)=O)CC
InChIInChI=1S/C31H43FO3/c1-12-22(4)14-16-24(6)27(9)30(32)19-26(8)28(10)31(35-18-17-34-29(11)33)20-25(7)23(5)15-13-21(2)3/h14,16,19-21,23H,4,6-10,12-13,15,17-18H2,1-3,5,11H3/b16-14-,30-19+,31-20+
InChIKeySZVPWPUSVFVGMN-MMJQBCLVSA-N
XLogP8.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate?
The IUPAC name of 2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate (CID 145122851) is 2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate.
What is the SMILES notation for 2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate?
The canonical SMILES for 2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate is C=C(/C=C\C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C(=C\C(=C)C(C)CCC(C)C)OCCOC(C)=O)CC.
What is the InChIKey of 2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate?
The InChIKey is SZVPWPUSVFVGMN-MMJQBCLVSA-N. The full InChI is InChI=1S/C31H43FO3/c1-12-22(4)14-16-24(6)27(9)30(32)19-26(8)28(10)31(35-18-17-34-29(11)33)20-25(7)23(5)15-13-21(2)3/h14,16,19-21,23H,4,6-10,12-13,15,17-18H2,1-3,5,11H3/b16-14-,30-19+,31-20+.
What are the key properties of 2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate?
2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate has a molecular weight of 482.68 g/mol, XLogP of 8.68, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7E,11E,15Z)-12-fluoro-2,5-dimethyl-6,9,10,13,14,17-hexamethylidenenonadeca-7,11,15-trien-8-yl]oxyethyl acetate is sourced from PubChem (CID 145122851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).