1-fluoroheptyl 2-methylidenetetradecanoate

C22H41FO2 — CID 156699998

IUPAC1-fluoroheptyl 2-methylidenetetradecanoate
SMILESC=C(CCCCCCCCCCCC)C(=O)OC(F)CCCCCC
InChIInChI=1S/C22H41FO2/c1-4-6-8-10-11-12-13-14-15-16-18-20(3)22(24)25-21(23)19-17-9-7-5-2/h21H,3-19H2,1-2H3
InChIKeyYMDLZLRLQHDSJA-UHFFFAOYSA-N
MW356.57 g/mol
LogP7.66
Rot. Bonds18

About 1-fluoroheptyl 2-methylidenetetradecanoate

1-fluoroheptyl 2-methylidenetetradecanoate (PubChem CID 156699998) has the molecular formula C22H41FO2 and a molecular weight of 356.57 g/mol. Its IUPAC name is 1-fluoroheptyl 2-methylidenetetradecanoate.

Molecular Properties

Compound Name1-fluoroheptyl 2-methylidenetetradecanoate
PubChem CID156699998
Molecular FormulaC22H41FO2
Molecular Weight356.57 g/mol
Exact Mass356.31
IUPAC Name1-fluoroheptyl 2-methylidenetetradecanoate
SMILESC=C(CCCCCCCCCCCC)C(=O)OC(F)CCCCCC
InChIInChI=1S/C22H41FO2/c1-4-6-8-10-11-12-13-14-15-16-18-20(3)22(24)25-21(23)19-17-9-7-5-2/h21H,3-19H2,1-2H3
InChIKeyYMDLZLRLQHDSJA-UHFFFAOYSA-N
XLogP7.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.57
LogP ≤ 57.66
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

1-fluorooctyl nonanoate
CID 175208382
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
methyl (9S,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383075
methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383073
fluoromethyl 2-methylidenetetradecanoate
CID 174698214
fluoromethyl 2-methylidenenonanoate
CID 160819966
ethyl 2-methylideneicosanoate
CID 22336431
trifluoromethyl 2-methylidenedecanoate
CID 90990908
3-methylbutyl 2-methylideneoctanoate
CID 174563366
nonyl 2-methylideneundecanoate
CID 142441213
butyl 2-methylideneoctanoate
CID 23364330
octadecyl 2-methylideneicosanoate
CID 57219526

Frequently Asked Questions

What is the IUPAC name of 1-fluoroheptyl 2-methylidenetetradecanoate?
The IUPAC name of 1-fluoroheptyl 2-methylidenetetradecanoate (CID 156699998) is 1-fluoroheptyl 2-methylidenetetradecanoate.
What is the SMILES notation for 1-fluoroheptyl 2-methylidenetetradecanoate?
The canonical SMILES for 1-fluoroheptyl 2-methylidenetetradecanoate is C=C(CCCCCCCCCCCC)C(=O)OC(F)CCCCCC.
What is the InChIKey of 1-fluoroheptyl 2-methylidenetetradecanoate?
The InChIKey is YMDLZLRLQHDSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41FO2/c1-4-6-8-10-11-12-13-14-15-16-18-20(3)22(24)25-21(23)19-17-9-7-5-2/h21H,3-19H2,1-2H3.
What are the key properties of 1-fluoroheptyl 2-methylidenetetradecanoate?
1-fluoroheptyl 2-methylidenetetradecanoate has a molecular weight of 356.57 g/mol, XLogP of 7.66, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroheptyl 2-methylidenetetradecanoate is sourced from PubChem (CID 156699998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).