(9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate

C23H44O5 — CID 89060304

IUPAC(9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate
SMILESCCC(C)OCCCCCC(=O)C(C)(CC)C(C)(C)OC(=O)C(C)OC(C)C
InChIInChI=1S/C23H44O5/c1-10-18(5)26-16-14-12-13-15-20(24)23(9,11-2)22(7,8)28-21(25)19(6)27-17(3)4/h17-19H,10-16H2,1-9H3
InChIKeyCNYBNKVSHMCUDL-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.48
Rot. Bonds15

About (9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate

(9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate (PubChem CID 89060304) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is (9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate.

Molecular Properties

Compound Name(9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate
PubChem CID89060304
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name(9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate
SMILESCCC(C)OCCCCCC(=O)C(C)(CC)C(C)(C)OC(=O)C(C)OC(C)C
InChIInChI=1S/C23H44O5/c1-10-18(5)26-16-14-12-13-15-20(24)23(9,11-2)22(7,8)28-21(25)19(6)27-17(3)4/h17-19H,10-16H2,1-9H3
InChIKeyCNYBNKVSHMCUDL-UHFFFAOYSA-N
XLogP5.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate?
The IUPAC name of (9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate (CID 89060304) is (9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate.
What is the SMILES notation for (9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate?
The canonical SMILES for (9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate is CCC(C)OCCCCCC(=O)C(C)(CC)C(C)(C)OC(=O)C(C)OC(C)C.
What is the InChIKey of (9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate?
The InChIKey is CNYBNKVSHMCUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-10-18(5)26-16-14-12-13-15-20(24)23(9,11-2)22(7,8)28-21(25)19(6)27-17(3)4/h17-19H,10-16H2,1-9H3.
What are the key properties of (9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate?
(9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate has a molecular weight of 400.60 g/mol, XLogP of 5.48, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-butan-2-yloxy-3-ethyl-2,3-dimethyl-4-oxononan-2-yl) 2-propan-2-yloxypropanoate is sourced from PubChem (CID 89060304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).