1-fluoroheptyl 2-methylidenebutanoate

C12H21FO2 — CID 175572542

IUPAC1-fluoroheptyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(F)CCCCCC
InChIInChI=1S/C12H21FO2/c1-4-6-7-8-9-11(13)15-12(14)10(3)5-2/h11H,3-9H2,1-2H3
InChIKeyOMODPTPKMKVGKF-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.76
Rot. Bonds8

About 1-fluoroheptyl 2-methylidenebutanoate

1-fluoroheptyl 2-methylidenebutanoate (PubChem CID 175572542) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-fluoroheptyl 2-methylidenebutanoate.

Molecular Properties

Compound Name1-fluoroheptyl 2-methylidenebutanoate
PubChem CID175572542
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Name1-fluoroheptyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(F)CCCCCC
InChIInChI=1S/C12H21FO2/c1-4-6-7-8-9-11(13)15-12(14)10(3)5-2/h11H,3-9H2,1-2H3
InChIKeyOMODPTPKMKVGKF-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoroheptyl 2-methylidenebutanoate?
The IUPAC name of 1-fluoroheptyl 2-methylidenebutanoate (CID 175572542) is 1-fluoroheptyl 2-methylidenebutanoate.
What is the SMILES notation for 1-fluoroheptyl 2-methylidenebutanoate?
The canonical SMILES for 1-fluoroheptyl 2-methylidenebutanoate is C=C(CC)C(=O)OC(F)CCCCCC.
What is the InChIKey of 1-fluoroheptyl 2-methylidenebutanoate?
The InChIKey is OMODPTPKMKVGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2/c1-4-6-7-8-9-11(13)15-12(14)10(3)5-2/h11H,3-9H2,1-2H3.
What are the key properties of 1-fluoroheptyl 2-methylidenebutanoate?
1-fluoroheptyl 2-methylidenebutanoate has a molecular weight of 216.30 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroheptyl 2-methylidenebutanoate is sourced from PubChem (CID 175572542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).