11-fluorodocosan-11-yl 2-methylprop-2-enoate

C26H49FO2 — CID 88638006

IUPAC11-fluorodocosan-11-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C26H49FO2/c1-5-7-9-11-13-15-17-19-21-23-26(27,29-25(28)24(3)4)22-20-18-16-14-12-10-8-6-2/h3,5-23H2,1-2,4H3
InChIKeyMWCYDMREJKKPFJ-UHFFFAOYSA-N
MW412.67 g/mol
LogP9.22
Rot. Bonds21

About 11-fluorodocosan-11-yl 2-methylprop-2-enoate

11-fluorodocosan-11-yl 2-methylprop-2-enoate (PubChem CID 88638006) has the molecular formula C26H49FO2 and a molecular weight of 412.67 g/mol. Its IUPAC name is 11-fluorodocosan-11-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name11-fluorodocosan-11-yl 2-methylprop-2-enoate
PubChem CID88638006
Molecular FormulaC26H49FO2
Molecular Weight412.67 g/mol
Exact Mass412.37
IUPAC Name11-fluorodocosan-11-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C26H49FO2/c1-5-7-9-11-13-15-17-19-21-23-26(27,29-25(28)24(3)4)22-20-18-16-14-12-10-8-6-2/h3,5-23H2,1-2,4H3
InChIKeyMWCYDMREJKKPFJ-UHFFFAOYSA-N
XLogP9.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 11-fluorodocosan-11-yl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914
4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate
CID 150043566
[1-(2-methylprop-2-enoyloxy)-1-phosphonooxyhexyl] 2-methylprop-2-enoate
CID 88595404
(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
CID 22155771
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
(3-ethyl-4-methyldecan-3-yl) 2-methylprop-2-enoate
CID 164546755
ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide
CID 173017704
[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate
CID 134298035

Frequently Asked Questions

What is the IUPAC name of 11-fluorodocosan-11-yl 2-methylprop-2-enoate?
The IUPAC name of 11-fluorodocosan-11-yl 2-methylprop-2-enoate (CID 88638006) is 11-fluorodocosan-11-yl 2-methylprop-2-enoate.
What is the SMILES notation for 11-fluorodocosan-11-yl 2-methylprop-2-enoate?
The canonical SMILES for 11-fluorodocosan-11-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(CCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 11-fluorodocosan-11-yl 2-methylprop-2-enoate?
The InChIKey is MWCYDMREJKKPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49FO2/c1-5-7-9-11-13-15-17-19-21-23-26(27,29-25(28)24(3)4)22-20-18-16-14-12-10-8-6-2/h3,5-23H2,1-2,4H3.
What are the key properties of 11-fluorodocosan-11-yl 2-methylprop-2-enoate?
11-fluorodocosan-11-yl 2-methylprop-2-enoate has a molecular weight of 412.67 g/mol, XLogP of 9.22, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluorodocosan-11-yl 2-methylprop-2-enoate is sourced from PubChem (CID 88638006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).