2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate

C26H31FO3 — CID 145122461

IUPAC2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO/C(=C/C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C)C(=C)CC
InChIInChI=1S/C26H31FO3/c1-10-19(5)25(29-14-15-30-26(28)11-2)17-22(8)23(9)24(27)16-21(7)20(6)13-12-18(3)4/h11-13,16-17H,2-3,5-10,14-15H2,1,4H3/b13-12-,24-16+,25-17+
InChIKeyWLDWCSXKCSXBTE-BQIZTCNYSA-N
MW410.53 g/mol
LogP6.79
Rot. Bonds14

About 2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate

2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate (PubChem CID 145122461) has the molecular formula C26H31FO3 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate
PubChem CID145122461
Molecular FormulaC26H31FO3
Molecular Weight410.53 g/mol
Exact Mass410.23
IUPAC Name2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO/C(=C/C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C)C(=C)CC
InChIInChI=1S/C26H31FO3/c1-10-19(5)25(29-14-15-30-26(28)11-2)17-22(8)23(9)24(27)16-21(7)20(6)13-12-18(3)4/h11-13,16-17H,2-3,5-10,14-15H2,1,4H3/b13-12-,24-16+,25-17+
InChIKeyWLDWCSXKCSXBTE-BQIZTCNYSA-N
XLogP6.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 56.79
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': 'Michael_acceptor_1', '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,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate (CID 145122461) is 2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate is C=CC(=O)OCCO/C(=C/C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C)C(=C)CC.
What is the InChIKey of 2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate?
The InChIKey is WLDWCSXKCSXBTE-BQIZTCNYSA-N. The full InChI is InChI=1S/C26H31FO3/c1-10-19(5)25(29-14-15-30-26(28)11-2)17-22(8)23(9)24(27)16-21(7)20(6)13-12-18(3)4/h11-13,16-17H,2-3,5-10,14-15H2,1,4H3/b13-12-,24-16+,25-17+.
What are the key properties of 2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate?
2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate has a molecular weight of 410.53 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 145122461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).