Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate

C22H38F2O2 — CID 44323374

IUPAChexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC1C(=C)C1(F)F
InChIInChI=1S/C22H38F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-21(25)18-20-19(2)22(20,23)24/h20H,2-18H2,1H3
InChIKeyTWZVMNUMDBQXNQ-UHFFFAOYSA-N
MW372.50 g/mol
LogP8.50
Rot. Bonds18

About Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate

Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate (PubChem CID 44323374) has the molecular formula C22H38F2O2 and a molecular weight of 372.50 g/mol. Its IUPAC name is hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate.

Molecular Properties

Compound NameHexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate
PubChem CID44323374
Molecular FormulaC22H38F2O2
Molecular Weight372.50 g/mol
Exact Mass372.28
IUPAC Namehexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC1C(=C)C1(F)F
InChIInChI=1S/C22H38F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-21(25)18-20-19(2)22(20,23)24/h20H,2-18H2,1H3
InChIKeyTWZVMNUMDBQXNQ-UHFFFAOYSA-N
XLogP8.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity407

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5,5-difluoro-7-methyloct-7-enoate
CID 177849904
Hexadecyl 2-(2-methylidenecyclopropyl)acetate
CID 44323388
Tetradecyl 2-(2,2-difluorocyclopropyl)acetate
CID 14458512
Ethyl (3,3-difluoro-2-methylene-nonadecyl)propanoate
CID 54316357
Ethyl 6,6-difluoro-5-methylidenedocosanoate
CID 57194741
Ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate
CID 142060184
Hexadecyl 6,6-difluorohex-5-enoate
CID 148547335

Frequently Asked Questions

What is the IUPAC name of Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate?
The IUPAC name of Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate (CID 44323374) is hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate.
What is the SMILES notation for Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate?
The canonical SMILES for Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate is CCCCCCCCCCCCCCCCOC(=O)CC1C(=C)C1(F)F.
What is the InChIKey of Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate?
The InChIKey is TWZVMNUMDBQXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-21(25)18-20-19(2)22(20,23)24/h20H,2-18H2,1H3.
What are the key properties of Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate?
Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate has a molecular weight of 372.50 g/mol, XLogP of 8.50, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate is sourced from PubChem (CID 44323374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).