1-fluorododecane;heptyl prop-2-enoate

C22H43FO2 — CID 175477219

IUPAC1-fluorododecane;heptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCC.CCCCCCCCCCCCF
InChIInChI=1S/C12H25F.C10H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-6-7-8-9-12-10(11)4-2/h2-12H2,1H3;4H,2-3,5-9H2,1H3
InChIKeyJZZNUGIUNIJSHO-UHFFFAOYSA-N
MW358.58 g/mol
LogP7.56
Rot. Bonds17

About 1-fluorododecane;heptyl prop-2-enoate

1-fluorododecane;heptyl prop-2-enoate (PubChem CID 175477219) has the molecular formula C22H43FO2 and a molecular weight of 358.58 g/mol. Its IUPAC name is 1-fluorododecane;heptyl prop-2-enoate.

Molecular Properties

Compound Name1-fluorododecane;heptyl prop-2-enoate
PubChem CID175477219
Molecular FormulaC22H43FO2
Molecular Weight358.58 g/mol
Exact Mass358.32
IUPAC Name1-fluorododecane;heptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCC.CCCCCCCCCCCCF
InChIInChI=1S/C12H25F.C10H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-6-7-8-9-12-10(11)4-2/h2-12H2,1H3;4H,2-3,5-9H2,1H3
InChIKeyJZZNUGIUNIJSHO-UHFFFAOYSA-N
XLogP7.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.58
LogP ≤ 57.56
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

pentatriacontyl prop-2-enoate
CID 141309454
11-fluoroundecyl prop-2-enoate
CID 88673047
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
14-fluorotetradecyl prop-2-enoate
CID 142675259
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168

Frequently Asked Questions

What is the IUPAC name of 1-fluorododecane;heptyl prop-2-enoate?
The IUPAC name of 1-fluorododecane;heptyl prop-2-enoate (CID 175477219) is 1-fluorododecane;heptyl prop-2-enoate.
What is the SMILES notation for 1-fluorododecane;heptyl prop-2-enoate?
The canonical SMILES for 1-fluorododecane;heptyl prop-2-enoate is C=CC(=O)OCCCCCCC.CCCCCCCCCCCCF.
What is the InChIKey of 1-fluorododecane;heptyl prop-2-enoate?
The InChIKey is JZZNUGIUNIJSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F.C10H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-6-7-8-9-12-10(11)4-2/h2-12H2,1H3;4H,2-3,5-9H2,1H3.
What are the key properties of 1-fluorododecane;heptyl prop-2-enoate?
1-fluorododecane;heptyl prop-2-enoate has a molecular weight of 358.58 g/mol, XLogP of 7.56, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorododecane;heptyl prop-2-enoate is sourced from PubChem (CID 175477219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).