ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate

C15H28O5 — CID 154944035

IUPACethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
SMILESCCCCC[C@@H]1C(=O)CC[C@H]1CC(=O)OC.OCCO
InChIInChI=1S/C13H22O3.C2H6O2/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2;3-1-2-4/h10-11H,3-9H2,1-2H3;3-4H,1-2H2/t10-,11-;/m0./s1
InChIKeyBWTMPIWKIVSLDX-ACMTZBLWSA-N
MW288.38 g/mol
LogP1.70
Rot. Bonds7

About ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate

ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate (PubChem CID 154944035) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate.

Molecular Properties

Compound Nameethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
PubChem CID154944035
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Nameethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
SMILESCCCCC[C@@H]1C(=O)CC[C@H]1CC(=O)OC.OCCO
InChIInChI=1S/C13H22O3.C2H6O2/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2;3-1-2-4/h10-11H,3-9H2,1-2H3;3-4H,1-2H2/t10-,11-;/m0./s1
InChIKeyBWTMPIWKIVSLDX-ACMTZBLWSA-N
XLogP1.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S,2S)-2-butyl-3-oxocyclopentyl]acetate
CID 154944016
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
methyl 2-[(1S,2S)-3-acetyloxyimino-2-pentylcyclopentyl]acetate
CID 124867076
methyl 2-[(1R,2R,3E)-3-acetyloxyimino-2-pentylcyclopentyl]acetate
CID 7074886
methyl 2-[3-oxo-2-[(Z)-pent-3-enyl]cyclopentyl]acetate
CID 172720888
methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 91500588
methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
CID 68845600
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate?
The IUPAC name of ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate (CID 154944035) is ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate.
What is the SMILES notation for ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate?
The canonical SMILES for ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate is CCCCC[C@@H]1C(=O)CC[C@H]1CC(=O)OC.OCCO.
What is the InChIKey of ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate?
The InChIKey is BWTMPIWKIVSLDX-ACMTZBLWSA-N. The full InChI is InChI=1S/C13H22O3.C2H6O2/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2;3-1-2-4/h10-11H,3-9H2,1-2H3;3-4H,1-2H2/t10-,11-;/m0./s1.
What are the key properties of ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate?
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate has a molecular weight of 288.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate is sourced from PubChem (CID 154944035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).