ethyl 3-fluoro-9-methyl-2-methylidenedecanoate

C14H25FO2 — CID 139772550

IUPACethyl 3-fluoro-9-methyl-2-methylidenedecanoate
SMILESC=C(C(=O)OCC)C(F)CCCCCC(C)C
InChIInChI=1S/C14H25FO2/c1-5-17-14(16)12(4)13(15)10-8-6-7-9-11(2)3/h11,13H,4-10H2,1-3H3
InChIKeyPRMQTRGBJPFMQV-UHFFFAOYSA-N
MW244.35 g/mol
LogP4.05
Rot. Bonds9

About ethyl 3-fluoro-9-methyl-2-methylidenedecanoate

ethyl 3-fluoro-9-methyl-2-methylidenedecanoate (PubChem CID 139772550) has the molecular formula C14H25FO2 and a molecular weight of 244.35 g/mol. Its IUPAC name is ethyl 3-fluoro-9-methyl-2-methylidenedecanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-9-methyl-2-methylidenedecanoate
PubChem CID139772550
Molecular FormulaC14H25FO2
Molecular Weight244.35 g/mol
Exact Mass244.18
IUPAC Nameethyl 3-fluoro-9-methyl-2-methylidenedecanoate
SMILESC=C(C(=O)OCC)C(F)CCCCCC(C)C
InChIInChI=1S/C14H25FO2/c1-5-17-14(16)12(4)13(15)10-8-6-7-9-11(2)3/h11,13H,4-10H2,1-3H3
InChIKeyPRMQTRGBJPFMQV-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 54.05
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 ethyl 3-fluoro-9-methyl-2-methylidenedecanoate?
The IUPAC name of ethyl 3-fluoro-9-methyl-2-methylidenedecanoate (CID 139772550) is ethyl 3-fluoro-9-methyl-2-methylidenedecanoate.
What is the SMILES notation for ethyl 3-fluoro-9-methyl-2-methylidenedecanoate?
The canonical SMILES for ethyl 3-fluoro-9-methyl-2-methylidenedecanoate is C=C(C(=O)OCC)C(F)CCCCCC(C)C.
What is the InChIKey of ethyl 3-fluoro-9-methyl-2-methylidenedecanoate?
The InChIKey is PRMQTRGBJPFMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FO2/c1-5-17-14(16)12(4)13(15)10-8-6-7-9-11(2)3/h11,13H,4-10H2,1-3H3.
What are the key properties of ethyl 3-fluoro-9-methyl-2-methylidenedecanoate?
ethyl 3-fluoro-9-methyl-2-methylidenedecanoate has a molecular weight of 244.35 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-9-methyl-2-methylidenedecanoate is sourced from PubChem (CID 139772550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).