ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate

C23H37FO4 — CID 54277853

IUPACethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate
SMILESCCOC(=O)C(F)C(=O)CCCC[C@H]1C(=O)CC[C@@H]1CCCCCC=C(C)C
InChIInChI=1S/C23H37FO4/c1-4-28-23(27)22(24)21(26)14-10-9-13-19-18(15-16-20(19)25)12-8-6-5-7-11-17(2)3/h11,18-19,22H,4-10,12-16H2,1-3H3/t18-,19+,22?/m0/s1
InChIKeyRORGQSOLBGBKLE-ZKTCVHQMSA-N
MW396.54 g/mol
LogP5.53
Rot. Bonds14

About ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate

ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate (PubChem CID 54277853) has the molecular formula C23H37FO4 and a molecular weight of 396.54 g/mol. Its IUPAC name is ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate
PubChem CID54277853
Molecular FormulaC23H37FO4
Molecular Weight396.54 g/mol
Exact Mass396.27
IUPAC Nameethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate
SMILESCCOC(=O)C(F)C(=O)CCCC[C@H]1C(=O)CC[C@@H]1CCCCCC=C(C)C
InChIInChI=1S/C23H37FO4/c1-4-28-23(27)22(24)21(26)14-10-9-13-19-18(15-16-20(19)25)12-8-6-5-7-11-17(2)3/h11,18-19,22H,4-10,12-16H2,1-3H3/t18-,19+,22?/m0/s1
InChIKeyRORGQSOLBGBKLE-ZKTCVHQMSA-N
XLogP5.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate with MolForge

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Related Compounds

(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 10733626
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 14037073
2-Ethoxycarbonyl-9-cycloheptadecenone
CID 22820554
Octyl linoleoyl stearate
CID 129643999
ethyl 8-[(1R,2R)-2-[(4S)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate
CID 57022060
ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate
CID 57186581
methyl 7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoate
CID 66826969
methyl (Z)-8-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]oct-6-enoate
CID 68018594
methyl 7-[(1S,2Z)-2-(4,4-difluoro-3-oxooctylidene)cyclopentyl]heptanoate
CID 68029655
methyl (Z)-8-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]oct-6-enoate
CID 68308101
Methyl 7-[2-acetyloxy-5-(4,4-difluoro-3-oxooctylidene)cyclopentyl]heptanoate
CID 90843654
methyl 7-[(2S)-2-acetyloxy-5-(4,4-difluoro-3-oxohexylidene)cyclopentyl]heptanoate
CID 91081228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate?
The IUPAC name of ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate (CID 54277853) is ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate.
What is the SMILES notation for ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate?
The canonical SMILES for ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate is CCOC(=O)C(F)C(=O)CCCC[C@H]1C(=O)CC[C@@H]1CCCCCC=C(C)C.
What is the InChIKey of ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate?
The InChIKey is RORGQSOLBGBKLE-ZKTCVHQMSA-N. The full InChI is InChI=1S/C23H37FO4/c1-4-28-23(27)22(24)21(26)14-10-9-13-19-18(15-16-20(19)25)12-8-6-5-7-11-17(2)3/h11,18-19,22H,4-10,12-16H2,1-3H3/t18-,19+,22?/m0/s1.
What are the key properties of ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate?
ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate has a molecular weight of 396.54 g/mol, XLogP of 5.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-7-[(1R,2S)-2-(7-methyloct-6-enyl)-5-oxocyclopentyl]-3-oxoheptanoate is sourced from PubChem (CID 54277853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).