methyl 2,2-difluoroheptadecanoate

C18H34F2O2 — CID 150501536

IUPACmethyl 2,2-difluoroheptadecanoate
SMILESCCCCCCCCCCCCCCCC(F)(F)C(=O)OC
InChIInChI=1S/C18H34F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17(21)22-2/h3-16H2,1-2H3
InChIKeyHXXQEXBMOPWSGA-UHFFFAOYSA-N
MW320.46 g/mol
LogP6.28
Rot. Bonds15

About methyl 2,2-difluoroheptadecanoate

methyl 2,2-difluoroheptadecanoate (PubChem CID 150501536) has the molecular formula C18H34F2O2 and a molecular weight of 320.46 g/mol. Its IUPAC name is methyl 2,2-difluoroheptadecanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoroheptadecanoate
PubChem CID150501536
Molecular FormulaC18H34F2O2
Molecular Weight320.46 g/mol
Exact Mass320.25
IUPAC Namemethyl 2,2-difluoroheptadecanoate
SMILESCCCCCCCCCCCCCCCC(F)(F)C(=O)OC
InChIInChI=1S/C18H34F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17(21)22-2/h3-16H2,1-2H3
InChIKeyHXXQEXBMOPWSGA-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-difluorodecanoate
CID 22025599
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
2,2-difluoroheptanoic acid
CID 14928309
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
methyl 2-chloro-2-methyldodecanoate
CID 14293501
azane;methyl 2-amino-2-hydroxytetradecanoate
CID 174591191
methyl 2-hydroxy-2-methylheptanoate
CID 80558778

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoroheptadecanoate?
The IUPAC name of methyl 2,2-difluoroheptadecanoate (CID 150501536) is methyl 2,2-difluoroheptadecanoate.
What is the SMILES notation for methyl 2,2-difluoroheptadecanoate?
The canonical SMILES for methyl 2,2-difluoroheptadecanoate is CCCCCCCCCCCCCCCC(F)(F)C(=O)OC.
What is the InChIKey of methyl 2,2-difluoroheptadecanoate?
The InChIKey is HXXQEXBMOPWSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19,20)17(21)22-2/h3-16H2,1-2H3.
What are the key properties of methyl 2,2-difluoroheptadecanoate?
methyl 2,2-difluoroheptadecanoate has a molecular weight of 320.46 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoroheptadecanoate is sourced from PubChem (CID 150501536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).