(3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate

C19H32O4 — CID 123692778

IUPAC(3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate
SMILESCCCC(C)(C(=O)OC1CCC2C(CC)C(=O)OC12)C(C)CC
InChIInChI=1S/C19H32O4/c1-6-11-19(5,12(4)7-2)18(21)22-15-10-9-14-13(8-3)17(20)23-16(14)15/h12-16H,6-11H2,1-5H3
InChIKeyJRZNTNJDNWVSHK-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.11
Rot. Bonds7

About (3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate

(3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate (PubChem CID 123692778) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate.

Molecular Properties

Compound Name(3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate
PubChem CID123692778
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate
SMILESCCCC(C)(C(=O)OC1CCC2C(CC)C(=O)OC12)C(C)CC
InChIInChI=1S/C19H32O4/c1-6-11-19(5,12(4)7-2)18(21)22-15-10-9-14-13(8-3)17(20)23-16(14)15/h12-16H,6-11H2,1-5H3
InChIKeyJRZNTNJDNWVSHK-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate?
The IUPAC name of (3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate (CID 123692778) is (3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate.
What is the SMILES notation for (3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate?
The canonical SMILES for (3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate is CCCC(C)(C(=O)OC1CCC2C(CC)C(=O)OC12)C(C)CC.
What is the InChIKey of (3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate?
The InChIKey is JRZNTNJDNWVSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-6-11-19(5,12(4)7-2)18(21)22-15-10-9-14-13(8-3)17(20)23-16(14)15/h12-16H,6-11H2,1-5H3.
What are the key properties of (3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate?
(3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate has a molecular weight of 324.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,3-dimethyl-2-propylpentanoate is sourced from PubChem (CID 123692778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).