2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate

C18H23FO3 — CID 145122447

IUPAC2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate
SMILESC=C(C)/C=C(/F)C(=C)C(=C)/C(=C/C(=C)CC)OCCOC=O
InChIInChI=1S/C18H23FO3/c1-7-14(4)11-18(22-9-8-21-12-20)16(6)15(5)17(19)10-13(2)3/h10-12H,2,4-9H2,1,3H3/b17-10+,18-11+
InChIKeyJHYKUGAJBFHJQW-ODPUSEOTSA-N
MW306.38 g/mol
LogP4.57
Rot. Bonds11

About 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate

2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate (PubChem CID 145122447) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate.

Molecular Properties

Compound Name2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate
PubChem CID145122447
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Name2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate
SMILESC=C(C)/C=C(/F)C(=C)C(=C)/C(=C/C(=C)CC)OCCOC=O
InChIInChI=1S/C18H23FO3/c1-7-14(4)11-18(22-9-8-21-12-20)16(6)15(5)17(19)10-13(2)3/h10-12H,2,4-9H2,1,3H3/b17-10+,18-11+
InChIKeyJHYKUGAJBFHJQW-ODPUSEOTSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate?
The IUPAC name of 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate (CID 145122447) is 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate.
What is the SMILES notation for 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate?
The canonical SMILES for 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate is C=C(C)/C=C(/F)C(=C)C(=C)/C(=C/C(=C)CC)OCCOC=O.
What is the InChIKey of 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate?
The InChIKey is JHYKUGAJBFHJQW-ODPUSEOTSA-N. The full InChI is InChI=1S/C18H23FO3/c1-7-14(4)11-18(22-9-8-21-12-20)16(6)15(5)17(19)10-13(2)3/h10-12H,2,4-9H2,1,3H3/b17-10+,18-11+.
What are the key properties of 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate?
2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate has a molecular weight of 306.38 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-5-yl]oxyethyl formate is sourced from PubChem (CID 145122447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).