(2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate

C21H40O5 — CID 89079295

IUPAC(2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate
SMILESCC(C)OCCCCCC(=O)C(C)(C)C(C)(C)OC(=O)C(C)OC(C)C
InChIInChI=1S/C21H40O5/c1-15(2)24-14-12-10-11-13-18(22)20(6,7)21(8,9)26-19(23)17(5)25-16(3)4/h15-17H,10-14H2,1-9H3
InChIKeyXPYIJUQFGJREPI-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.70
Rot. Bonds13

About (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate

(2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate (PubChem CID 89079295) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate.

Molecular Properties

Compound Name(2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate
PubChem CID89079295
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name(2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate
SMILESCC(C)OCCCCCC(=O)C(C)(C)C(C)(C)OC(=O)C(C)OC(C)C
InChIInChI=1S/C21H40O5/c1-15(2)24-14-12-10-11-13-18(22)20(6,7)21(8,9)26-19(23)17(5)25-16(3)4/h15-17H,10-14H2,1-9H3
InChIKeyXPYIJUQFGJREPI-UHFFFAOYSA-N
XLogP4.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one
CID 89425948
tert-butyl 2-heptoxypropanoate
CID 66337184
1,6-di(propan-2-yloxy)hexane
CID 10899702
(2-methyl-6-propan-2-yloxyhexan-2-yl) 2,2-dimethylpropanoate
CID 166750043
propyl 5-propan-2-yloxypentanoate
CID 161272990
11,11-dimethyl-1-propan-2-yloxydodecane-2,10-dione
CID 158079491
bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium
CID 171467662
N-methyl-6-propan-2-yloxy-N-(2-propan-2-yloxyethyl)hexanamide
CID 167520219
N-methyl-N-(2-methylpropyl)-5-propan-2-yloxypentanamide
CID 164715578
[3-(2-methoxyphenoxy)-2-(2-methyl-3-oxo-8-propan-2-yloxyoctan-2-yl)oxypropyl] carbamate
CID 134387319
4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one
CID 162021624
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766

Frequently Asked Questions

What is the IUPAC name of (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate?
The IUPAC name of (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate (CID 89079295) is (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate.
What is the SMILES notation for (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate?
The canonical SMILES for (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate is CC(C)OCCCCCC(=O)C(C)(C)C(C)(C)OC(=O)C(C)OC(C)C.
What is the InChIKey of (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate?
The InChIKey is XPYIJUQFGJREPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-15(2)24-14-12-10-11-13-18(22)20(6,7)21(8,9)26-19(23)17(5)25-16(3)4/h15-17H,10-14H2,1-9H3.
What are the key properties of (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate?
(2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate has a molecular weight of 372.55 g/mol, XLogP of 4.70, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate is sourced from PubChem (CID 89079295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).