tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate

C17H29FO4 — CID 174629904

IUPACtert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate
SMILESC=CCCCC(F)(C(=O)OC(C)(C)C)C1CCOC(C)(C)O1
InChIInChI=1S/C17H29FO4/c1-7-8-9-11-17(18,14(19)22-15(2,3)4)13-10-12-20-16(5,6)21-13/h7,13H,1,8-12H2,2-6H3
InChIKeyVFSLJFFXKRIJEC-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate

tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate (PubChem CID 174629904) has the molecular formula C17H29FO4 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate
PubChem CID174629904
Molecular FormulaC17H29FO4
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Nametert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate
SMILESC=CCCCC(F)(C(=O)OC(C)(C)C)C1CCOC(C)(C)O1
InChIInChI=1S/C17H29FO4/c1-7-8-9-11-17(18,14(19)22-15(2,3)4)13-10-12-20-16(5,6)21-13/h7,13H,1,8-12H2,2-6H3
InChIKeyVFSLJFFXKRIJEC-UHFFFAOYSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.93
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

methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
CID 11162332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate?
The IUPAC name of tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate (CID 174629904) is tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate.
What is the SMILES notation for tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate?
The canonical SMILES for tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate is C=CCCCC(F)(C(=O)OC(C)(C)C)C1CCOC(C)(C)O1.
What is the InChIKey of tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate?
The InChIKey is VFSLJFFXKRIJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FO4/c1-7-8-9-11-17(18,14(19)22-15(2,3)4)13-10-12-20-16(5,6)21-13/h7,13H,1,8-12H2,2-6H3.
What are the key properties of tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate?
tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate has a molecular weight of 316.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-fluorohept-6-enoate is sourced from PubChem (CID 174629904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).