2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid

C11H15F5O4 — CID 87574398

IUPAC2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid
SMILESCC(=CC(C)OCCOCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H15F5O4/c1-7(9(17)18)5-8(2)20-4-3-19-6-10(12,13)11(14,15)16/h5,8H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyKHBMIBPAHDJFDS-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.64
Rot. Bonds8

About 2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid

2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid (PubChem CID 87574398) has the molecular formula C11H15F5O4 and a molecular weight of 306.23 g/mol. Its IUPAC name is 2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid
PubChem CID87574398
Molecular FormulaC11H15F5O4
Molecular Weight306.23 g/mol
Exact Mass306.09
IUPAC Name2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid
SMILESCC(=CC(C)OCCOCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H15F5O4/c1-7(9(17)18)5-8(2)20-4-3-19-6-10(12,13)11(14,15)16/h5,8H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyKHBMIBPAHDJFDS-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethenoxyethoxy)-2-methylpent-2-enoic acid
CID 173009851
5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid
CID 87699121
4-(1-methoxyethoxy)-2-methylpent-2-enoic acid
CID 173009855
2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid
CID 103725386
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate
CID 88910432
3-(1-chloroethoxy)-1,1,1,2,2-pentafluoropropane
CID 14512779
methyl 2-(2,2,3,3,3-pentafluoropropoxy)acetate
CID 154691532
1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate
CID 142687000
2-[2-[2-(4-amino-3-fluorobutan-2-yl)oxyethoxy]ethoxy]acetic acid
CID 138695823
2-methyl-4-(3,3,3-trifluoropropoxy)but-2-enoic acid
CID 82956547
5-butan-2-yloxy-2-methylpent-2-enoic acid
CID 57236242
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylprop-2-enoic acid
CID 56998613

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid?
The IUPAC name of 2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid (CID 87574398) is 2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid?
The canonical SMILES for 2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid is CC(=CC(C)OCCOCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid?
The InChIKey is KHBMIBPAHDJFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5O4/c1-7(9(17)18)5-8(2)20-4-3-19-6-10(12,13)11(14,15)16/h5,8H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid?
2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid has a molecular weight of 306.23 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid is sourced from PubChem (CID 87574398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).