hexadecyl 6,6-difluorohex-5-enoate

C22H40F2O2 — CID 148547335

IUPAChexadecyl 6,6-difluorohex-5-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC=C(F)F
InChIInChI=1S/C22H40F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22(25)19-16-15-18-21(23)24/h18H,2-17,19-20H2,1H3
InChIKeyRZPNGBAKRZMFEK-UHFFFAOYSA-N
MW374.56 g/mol
LogP7.96
Rot. Bonds19

About hexadecyl 6,6-difluorohex-5-enoate

hexadecyl 6,6-difluorohex-5-enoate (PubChem CID 148547335) has the molecular formula C22H40F2O2 and a molecular weight of 374.56 g/mol. Its IUPAC name is hexadecyl 6,6-difluorohex-5-enoate.

Molecular Properties

Compound Namehexadecyl 6,6-difluorohex-5-enoate
PubChem CID148547335
Molecular FormulaC22H40F2O2
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Namehexadecyl 6,6-difluorohex-5-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC=C(F)F
InChIInChI=1S/C22H40F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22(25)19-16-15-18-21(23)24/h18H,2-17,19-20H2,1H3
InChIKeyRZPNGBAKRZMFEK-UHFFFAOYSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.56
LogP ≤ 57.96
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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Frequently Asked Questions

What is the IUPAC name of hexadecyl 6,6-difluorohex-5-enoate?
The IUPAC name of hexadecyl 6,6-difluorohex-5-enoate (CID 148547335) is hexadecyl 6,6-difluorohex-5-enoate.
What is the SMILES notation for hexadecyl 6,6-difluorohex-5-enoate?
The canonical SMILES for hexadecyl 6,6-difluorohex-5-enoate is CCCCCCCCCCCCCCCCOC(=O)CCCC=C(F)F.
What is the InChIKey of hexadecyl 6,6-difluorohex-5-enoate?
The InChIKey is RZPNGBAKRZMFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22(25)19-16-15-18-21(23)24/h18H,2-17,19-20H2,1H3.
What are the key properties of hexadecyl 6,6-difluorohex-5-enoate?
hexadecyl 6,6-difluorohex-5-enoate has a molecular weight of 374.56 g/mol, XLogP of 7.96, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 6,6-difluorohex-5-enoate is sourced from PubChem (CID 148547335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).