ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate

C13H20F2O3 — CID 170909994

IUPACethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate
SMILESC=CC(CC(F)(F)C(=O)OCC)C1(O)CCCC1
InChIInChI=1S/C13H20F2O3/c1-3-10(12(17)7-5-6-8-12)9-13(14,15)11(16)18-4-2/h3,10,17H,1,4-9H2,2H3
InChIKeyMVRPLYCQKMAUGR-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.68
Rot. Bonds6

About ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate

ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate (PubChem CID 170909994) has the molecular formula C13H20F2O3 and a molecular weight of 262.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate
PubChem CID170909994
Molecular FormulaC13H20F2O3
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Nameethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate
SMILESC=CC(CC(F)(F)C(=O)OCC)C1(O)CCCC1
InChIInChI=1S/C13H20F2O3/c1-3-10(12(17)7-5-6-8-12)9-13(14,15)11(16)18-4-2/h3,10,17H,1,4-9H2,2H3
InChIKeyMVRPLYCQKMAUGR-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate?
The IUPAC name of ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate (CID 170909994) is ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate?
The canonical SMILES for ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate is C=CC(CC(F)(F)C(=O)OCC)C1(O)CCCC1.
What is the InChIKey of ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate?
The InChIKey is MVRPLYCQKMAUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O3/c1-3-10(12(17)7-5-6-8-12)9-13(14,15)11(16)18-4-2/h3,10,17H,1,4-9H2,2H3.
What are the key properties of ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate?
ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate has a molecular weight of 262.30 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4-(1-hydroxycyclopentyl)hex-5-enoate is sourced from PubChem (CID 170909994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).