propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate

C21H38O3 — CID 22797039

IUPACpropan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
SMILESCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H38O3/c1-4-5-6-9-12-18-15-16-20(22)19(18)13-10-7-8-11-14-21(23)24-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19+/m0/s1
InChIKeyIZWVVJZUAXLAPM-RBUKOAKNSA-N
MW338.53 g/mol
LogP5.84
Rot. Bonds13

About propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate

propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate (PubChem CID 22797039) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
PubChem CID22797039
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namepropan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
SMILESCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H38O3/c1-4-5-6-9-12-18-15-16-20(22)19(18)13-10-7-8-11-14-21(23)24-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19+/m0/s1
InChIKeyIZWVVJZUAXLAPM-RBUKOAKNSA-N
XLogP5.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 11995733
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
propan-2-yl undecanoate
CID 3016538
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 86732938
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
ethane;(3S)-2-methyl-3-(3-oxodecyl)cyclopentan-1-one;propan-2-yl oct-6-enoate
CID 142057621
butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 18594645
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate (CID 22797039) is propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate is CCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate?
The InChIKey is IZWVVJZUAXLAPM-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H38O3/c1-4-5-6-9-12-18-15-16-20(22)19(18)13-10-7-8-11-14-21(23)24-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate?
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate has a molecular weight of 338.53 g/mol, XLogP of 5.84, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22797039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).