1-fluorooctyl 2-methylidenepentadecanoate

C24H45FO2 — CID 156661913

IUPAC1-fluorooctyl 2-methylidenepentadecanoate
SMILESC=C(CCCCCCCCCCCCC)C(=O)OC(F)CCCCCCC
InChIInChI=1S/C24H45FO2/c1-4-6-8-10-11-12-13-14-15-17-18-20-22(3)24(26)27-23(25)21-19-16-9-7-5-2/h23H,3-21H2,1-2H3
InChIKeyHDUOKCSFWBTODZ-UHFFFAOYSA-N
MW384.62 g/mol
LogP8.44
Rot. Bonds20

About 1-fluorooctyl 2-methylidenepentadecanoate

1-fluorooctyl 2-methylidenepentadecanoate (PubChem CID 156661913) has the molecular formula C24H45FO2 and a molecular weight of 384.62 g/mol. Its IUPAC name is 1-fluorooctyl 2-methylidenepentadecanoate.

Molecular Properties

Compound Name1-fluorooctyl 2-methylidenepentadecanoate
PubChem CID156661913
Molecular FormulaC24H45FO2
Molecular Weight384.62 g/mol
Exact Mass384.34
IUPAC Name1-fluorooctyl 2-methylidenepentadecanoate
SMILESC=C(CCCCCCCCCCCCC)C(=O)OC(F)CCCCCCC
InChIInChI=1S/C24H45FO2/c1-4-6-8-10-11-12-13-14-15-17-18-20-22(3)24(26)27-23(25)21-19-16-9-7-5-2/h23H,3-21H2,1-2H3
InChIKeyHDUOKCSFWBTODZ-UHFFFAOYSA-N
XLogP8.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.62
LogP ≤ 58.44
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

Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
Propenediester
CID 56599474
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828
Geranyl laurate
CID 6114709
(E)-3,7-Dimethyl-2,6-octadienyl decanoate
CID 15767023
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl decanoate
CID 56935986
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl dodecanoate
CID 56935987
3-Methylidene-5-tridecyloxolan-2-one
CID 118708706
3-Methylidene-5-undecyloxolan-2-one
CID 44265392
(Z)-3,7-Dimethyl-2,6-octadienyl octanoate
CID 5352767

Frequently Asked Questions

What is the IUPAC name of 1-fluorooctyl 2-methylidenepentadecanoate?
The IUPAC name of 1-fluorooctyl 2-methylidenepentadecanoate (CID 156661913) is 1-fluorooctyl 2-methylidenepentadecanoate.
What is the SMILES notation for 1-fluorooctyl 2-methylidenepentadecanoate?
The canonical SMILES for 1-fluorooctyl 2-methylidenepentadecanoate is C=C(CCCCCCCCCCCCC)C(=O)OC(F)CCCCCCC.
What is the InChIKey of 1-fluorooctyl 2-methylidenepentadecanoate?
The InChIKey is HDUOKCSFWBTODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45FO2/c1-4-6-8-10-11-12-13-14-15-17-18-20-22(3)24(26)27-23(25)21-19-16-9-7-5-2/h23H,3-21H2,1-2H3.
What are the key properties of 1-fluorooctyl 2-methylidenepentadecanoate?
1-fluorooctyl 2-methylidenepentadecanoate has a molecular weight of 384.62 g/mol, XLogP of 8.44, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorooctyl 2-methylidenepentadecanoate is sourced from PubChem (CID 156661913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).