ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate

C23H42O5 — CID 139765514

IUPACethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate
SMILESCCCCCCCCC1C(C(C(C)=O)C(=O)OCC)CCC1(OCC)OCC
InChIInChI=1S/C23H42O5/c1-6-10-11-12-13-14-15-20-19(21(18(5)24)22(25)26-7-2)16-17-23(20,27-8-3)28-9-4/h19-21H,6-17H2,1-5H3
InChIKeyNIXNIFRDQPVBCB-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.30
Rot. Bonds15

About ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate

ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate (PubChem CID 139765514) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate
PubChem CID139765514
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Nameethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate
SMILESCCCCCCCCC1C(C(C(C)=O)C(=O)OCC)CCC1(OCC)OCC
InChIInChI=1S/C23H42O5/c1-6-10-11-12-13-14-15-20-19(21(18(5)24)22(25)26-7-2)16-17-23(20,27-8-3)28-9-4/h19-21H,6-17H2,1-5H3
InChIKeyNIXNIFRDQPVBCB-UHFFFAOYSA-N
XLogP5.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,3-diethoxy-2-pentylcyclopentyl)acetate
CID 139765521
ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765484
diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate
CID 22378551
ethyl acetate;hexylcyclohexane
CID 23285784
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
N,N-dimethylformamide;ethyl acetate;hexane
CID 87063989
ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate
CID 11777826
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;decakis(hexane)
CID 173035239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate (CID 139765514) is ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate is CCCCCCCCC1C(C(C(C)=O)C(=O)OCC)CCC1(OCC)OCC.
What is the InChIKey of ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate?
The InChIKey is NIXNIFRDQPVBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-6-10-11-12-13-14-15-20-19(21(18(5)24)22(25)26-7-2)16-17-23(20,27-8-3)28-9-4/h19-21H,6-17H2,1-5H3.
What are the key properties of ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate?
ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate has a molecular weight of 398.58 g/mol, XLogP of 5.30, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-diethoxy-2-octylcyclopentyl)-3-oxobutanoate is sourced from PubChem (CID 139765514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).