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

C28H52O4 — CID 18594645

IUPACbutyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCCCC)OC(C)(C)C
InChIInChI=1S/C28H52O4/c1-6-8-12-15-24(32-28(3,4)5)20-18-23-19-21-26(29)25(23)16-13-10-11-14-17-27(30)31-22-9-7-2/h23-25H,6-22H2,1-5H3/t23-,24?,25+/m0/s1
InChIKeyJZNCHTQAPSTLFR-QNRWSGHRSA-N
MW452.72 g/mol
LogP7.81
Rot. Bonds18

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

butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate (PubChem CID 18594645) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
PubChem CID18594645
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Namebutyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCCCC)OC(C)(C)C
InChIInChI=1S/C28H52O4/c1-6-8-12-15-24(32-28(3,4)5)20-18-23-19-21-26(29)25(23)16-13-10-11-14-17-27(30)31-22-9-7-2/h23-25H,6-22H2,1-5H3/t23-,24?,25+/m0/s1
InChIKeyJZNCHTQAPSTLFR-QNRWSGHRSA-N
XLogP7.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 86732938
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796890
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
CID 18594826
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 70635296

Frequently Asked Questions

What is the IUPAC name of butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate (CID 18594645) is butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for butyl 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)OCCCC)OC(C)(C)C.
What is the InChIKey of butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is JZNCHTQAPSTLFR-QNRWSGHRSA-N. The full InChI is InChI=1S/C28H52O4/c1-6-8-12-15-24(32-28(3,4)5)20-18-23-19-21-26(29)25(23)16-13-10-11-14-17-27(30)31-22-9-7-2/h23-25H,6-22H2,1-5H3/t23-,24?,25+/m0/s1.
What are the key properties of butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 452.72 g/mol, XLogP of 7.81, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 18594645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).