ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate

C13H21FO4 — CID 129363767

IUPACethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate
SMILESCCOC(=O)/C(F)=C/CCCO[C@H]1CCCCO1
InChIInChI=1S/C13H21FO4/c1-2-16-13(15)11(14)7-3-5-9-17-12-8-4-6-10-18-12/h7,12H,2-6,8-10H2,1H3/b11-7-/t12-/m1/s1
InChIKeyQBTLRLAFDJDXQV-SEVUFMINSA-N
MW260.30 g/mol
LogP2.73
Rot. Bonds7

About ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate

ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate (PubChem CID 129363767) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate
PubChem CID129363767
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Nameethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate
SMILESCCOC(=O)/C(F)=C/CCCO[C@H]1CCCCO1
InChIInChI=1S/C13H21FO4/c1-2-16-13(15)11(14)7-3-5-9-17-12-8-4-6-10-18-12/h7,12H,2-6,8-10H2,1H3/b11-7-/t12-/m1/s1
InChIKeyQBTLRLAFDJDXQV-SEVUFMINSA-N
XLogP2.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
ethyl (Z)-2-fluoro-6-(oxan-2-yloxy)hex-2-enoate
CID 10825238
(Z)-2-fluoro-6-(oxan-2-yloxy)hex-2-enoic acid
CID 69854996
(E)-2-fluoro-6-(oxan-2-yloxy)hex-2-enoic acid
CID 69854997
2-Fluoro-6-(oxan-2-yloxy)hex-2-enoic acid
CID 69854998
(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoic acid
CID 71244545
2-Fluoro-8-(oxan-2-yloxy)oct-2-enoic acid
CID 78045890
ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate
CID 171813164
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
methyl (E)-6-(oxan-2-yloxy)hex-4-enoate
CID 13860243
propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 14214411
methyl (E)-6-(oxan-2-yloxy)hex-2-enoate
CID 14462366

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate (CID 129363767) is ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate is CCOC(=O)/C(F)=C/CCCO[C@H]1CCCCO1.
What is the InChIKey of ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate?
The InChIKey is QBTLRLAFDJDXQV-SEVUFMINSA-N. The full InChI is InChI=1S/C13H21FO4/c1-2-16-13(15)11(14)7-3-5-9-17-12-8-4-6-10-18-12/h7,12H,2-6,8-10H2,1H3/b11-7-/t12-/m1/s1.
What are the key properties of ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate?
ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate has a molecular weight of 260.30 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-6-[(2S)-oxan-2-yl]oxyhex-2-enoate is sourced from PubChem (CID 129363767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).