1-fluorotridecane;octyl 2-methylprop-2-enoate

C25H49FO2 — CID 175549993

IUPAC1-fluorotridecane;octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC.CCCCCCCCCCCCCF
InChIInChI=1S/C13H27F.C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-4-5-6-7-8-9-10-14-12(13)11(2)3/h2-13H2,1H3;2,4-10H2,1,3H3
InChIKeyJBNJKRHOQWMMLS-UHFFFAOYSA-N
MW400.66 g/mol
LogP8.73
Rot. Bonds19

About 1-fluorotridecane;octyl 2-methylprop-2-enoate

1-fluorotridecane;octyl 2-methylprop-2-enoate (PubChem CID 175549993) has the molecular formula C25H49FO2 and a molecular weight of 400.66 g/mol. Its IUPAC name is 1-fluorotridecane;octyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-fluorotridecane;octyl 2-methylprop-2-enoate
PubChem CID175549993
Molecular FormulaC25H49FO2
Molecular Weight400.66 g/mol
Exact Mass400.37
IUPAC Name1-fluorotridecane;octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC.CCCCCCCCCCCCCF
InChIInChI=1S/C13H27F.C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-4-5-6-7-8-9-10-14-12(13)11(2)3/h2-13H2,1H3;2,4-10H2,1,3H3
InChIKeyJBNJKRHOQWMMLS-UHFFFAOYSA-N
XLogP8.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 58.73
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'}

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Related Compounds

octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940

Frequently Asked Questions

What is the IUPAC name of 1-fluorotridecane;octyl 2-methylprop-2-enoate?
The IUPAC name of 1-fluorotridecane;octyl 2-methylprop-2-enoate (CID 175549993) is 1-fluorotridecane;octyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-fluorotridecane;octyl 2-methylprop-2-enoate?
The canonical SMILES for 1-fluorotridecane;octyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCC.CCCCCCCCCCCCCF.
What is the InChIKey of 1-fluorotridecane;octyl 2-methylprop-2-enoate?
The InChIKey is JBNJKRHOQWMMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F.C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-4-5-6-7-8-9-10-14-12(13)11(2)3/h2-13H2,1H3;2,4-10H2,1,3H3.
What are the key properties of 1-fluorotridecane;octyl 2-methylprop-2-enoate?
1-fluorotridecane;octyl 2-methylprop-2-enoate has a molecular weight of 400.66 g/mol, XLogP of 8.73, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorotridecane;octyl 2-methylprop-2-enoate is sourced from PubChem (CID 175549993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).