3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid

C16H26F2O5 — CID 69136657

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid
SMILESC=CCC(OCCCCC)(C1COC(C)(C)O1)C(F)(F)C(=O)O
InChIInChI=1S/C16H26F2O5/c1-5-7-8-10-21-15(9-6-2,16(17,18)13(19)20)12-11-22-14(3,4)23-12/h6,12H,2,5,7-11H2,1,3-4H3,(H,19,20)
InChIKeyOGUQJFOGQRZSAD-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.38
Rot. Bonds10

About 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid

3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid (PubChem CID 69136657) has the molecular formula C16H26F2O5 and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid
PubChem CID69136657
Molecular FormulaC16H26F2O5
Molecular Weight336.38 g/mol
Exact Mass336.17
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid
SMILESC=CCC(OCCCCC)(C1COC(C)(C)O1)C(F)(F)C(=O)O
InChIInChI=1S/C16H26F2O5/c1-5-7-8-10-21-15(9-6-2,16(17,18)13(19)20)12-11-22-14(3,4)23-12/h6,12H,2,5,7-11H2,1,3-4H3,(H,19,20)
InChIKeyOGUQJFOGQRZSAD-UHFFFAOYSA-N
XLogP3.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate
CID 66792379
3-(1,3-Dioxolan-2-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid
CID 68568834
3-[2,2-Bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
CID 69021115
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid
CID 69135603
Prop-2-enyl 3-[2,2-bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoate
CID 69194028
3-[2,2-Bis(prop-2-enyl)-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxyhex-5-enoic acid
CID 69194031
3-(1,3-Dioxolan-4-yl)-2,2-difluoro-3-hydroxyhex-5-enoic acid
CID 69410468
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)pent-4-enoic acid
CID 157055093

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid (CID 69136657) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid is C=CCC(OCCCCC)(C1COC(C)(C)O1)C(F)(F)C(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid?
The InChIKey is OGUQJFOGQRZSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O5/c1-5-7-8-10-21-15(9-6-2,16(17,18)13(19)20)12-11-22-14(3,4)23-12/h6,12H,2,5,7-11H2,1,3-4H3,(H,19,20).
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid has a molecular weight of 336.38 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxyhex-5-enoic acid is sourced from PubChem (CID 69136657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).