ethyl 2,2-difluoro-12-hydroxydodecanoate

C14H26F2O3 — CID 15076440

IUPACethyl 2,2-difluoro-12-hydroxydodecanoate
SMILESCCOC(=O)C(F)(F)CCCCCCCCCCO
InChIInChI=1S/C14H26F2O3/c1-2-19-13(18)14(15,16)11-9-7-5-3-4-6-8-10-12-17/h17H,2-12H2,1H3
InChIKeyFKQBPVDPYWIEDR-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.69
Rot. Bonds12

About ethyl 2,2-difluoro-12-hydroxydodecanoate

ethyl 2,2-difluoro-12-hydroxydodecanoate (PubChem CID 15076440) has the molecular formula C14H26F2O3 and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 2,2-difluoro-12-hydroxydodecanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-12-hydroxydodecanoate
PubChem CID15076440
Molecular FormulaC14H26F2O3
Molecular Weight280.35 g/mol
Exact Mass280.19
IUPAC Nameethyl 2,2-difluoro-12-hydroxydodecanoate
SMILESCCOC(=O)C(F)(F)CCCCCCCCCCO
InChIInChI=1S/C14H26F2O3/c1-2-19-13(18)14(15,16)11-9-7-5-3-4-6-8-10-12-17/h17H,2-12H2,1H3
InChIKeyFKQBPVDPYWIEDR-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-12-hydroxydodecanoate?
The IUPAC name of ethyl 2,2-difluoro-12-hydroxydodecanoate (CID 15076440) is ethyl 2,2-difluoro-12-hydroxydodecanoate.
What is the SMILES notation for ethyl 2,2-difluoro-12-hydroxydodecanoate?
The canonical SMILES for ethyl 2,2-difluoro-12-hydroxydodecanoate is CCOC(=O)C(F)(F)CCCCCCCCCCO.
What is the InChIKey of ethyl 2,2-difluoro-12-hydroxydodecanoate?
The InChIKey is FKQBPVDPYWIEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O3/c1-2-19-13(18)14(15,16)11-9-7-5-3-4-6-8-10-12-17/h17H,2-12H2,1H3.
What are the key properties of ethyl 2,2-difluoro-12-hydroxydodecanoate?
ethyl 2,2-difluoro-12-hydroxydodecanoate has a molecular weight of 280.35 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-12-hydroxydodecanoate is sourced from PubChem (CID 15076440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).