ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate

C26H48O4 — CID 86732938

IUPACethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC)OC(C)(C)C
InChIInChI=1S/C26H48O4/c1-6-8-11-14-22(30-26(3,4)5)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29-7-2/h21-23H,6-20H2,1-5H3/t21-,22?,23+/m0/s1
InChIKeyPDGZARDFTGOJLQ-OCESARCHSA-N
MW424.67 g/mol
LogP7.03
Rot. Bonds16

About ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate

ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate (PubChem CID 86732938) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
PubChem CID86732938
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Nameethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC)OC(C)(C)C
InChIInChI=1S/C26H48O4/c1-6-8-11-14-22(30-26(3,4)5)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29-7-2/h21-23H,6-20H2,1-5H3/t21-,22?,23+/m0/s1
InChIKeyPDGZARDFTGOJLQ-OCESARCHSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate with MolForge

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Related Compounds

butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 18594645
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796890
ethyl 7-[(1R,5R)-2-oxo-5-propan-2-ylcyclopentyl]heptanoate
CID 22797030
ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 54244961
ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate
CID 54393918
7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
CID 18594826

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate (CID 86732938) is ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate is CCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC)OC(C)(C)C.
What is the InChIKey of ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is PDGZARDFTGOJLQ-OCESARCHSA-N. The full InChI is InChI=1S/C26H48O4/c1-6-8-11-14-22(30-26(3,4)5)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29-7-2/h21-23H,6-20H2,1-5H3/t21-,22?,23+/m0/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 424.67 g/mol, XLogP of 7.03, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 86732938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).