ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate

C18H34O4 — CID 139765521

IUPACethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate
SMILESCCCCCC1C(CC(=O)OCC)CCC1(OCC)OCC
InChIInChI=1S/C18H34O4/c1-5-9-10-11-16-15(14-17(19)20-6-2)12-13-18(16,21-7-3)22-8-4/h15-16H,5-14H2,1-4H3
InChIKeyHQXZDBBFVFMMCF-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.32
Rot. Bonds11

About ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate

ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate (PubChem CID 139765521) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate
PubChem CID139765521
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Nameethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate
SMILESCCCCCC1C(CC(=O)OCC)CCC1(OCC)OCC
InChIInChI=1S/C18H34O4/c1-5-9-10-11-16-15(14-17(19)20-6-2)12-13-18(16,21-7-3)22-8-4/h15-16H,5-14H2,1-4H3
InChIKeyHQXZDBBFVFMMCF-UHFFFAOYSA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765484
ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate
CID 139765514
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate
CID 152765326
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;3-methylbut-2-enyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate;3-methylbut-2-enyl 2-(3-oxo-2-pentylcyclopentyl)acetate;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate
CID 160957327
ethyl hexanoate;nickel(2+)
CID 162067155
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
CID 53317377
methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
CID 68845600

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate?
The IUPAC name of ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate (CID 139765521) is ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate.
What is the SMILES notation for ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate?
The canonical SMILES for ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate is CCCCCC1C(CC(=O)OCC)CCC1(OCC)OCC.
What is the InChIKey of ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate?
The InChIKey is HQXZDBBFVFMMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-5-9-10-11-16-15(14-17(19)20-6-2)12-13-18(16,21-7-3)22-8-4/h15-16H,5-14H2,1-4H3.
What are the key properties of ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate?
ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate has a molecular weight of 314.47 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate is sourced from PubChem (CID 139765521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).