2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate

C18H26O5 — CID 163866736

IUPAC2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCCOC12CC3CC4C(=O)OC(C1)C342
InChIInChI=1S/C18H26O5/c1-4-5-16(2,3)15(20)21-6-7-22-17-9-11-8-12-14(19)23-13(10-17)18(11,12)17/h11-13H,4-10H2,1-3H3
InChIKeyPHHCNYGTMLNDSQ-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.47
Rot. Bonds7

About 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate

2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate (PubChem CID 163866736) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate.

Molecular Properties

Compound Name2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate
PubChem CID163866736
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCCOC12CC3CC4C(=O)OC(C1)C342
InChIInChI=1S/C18H26O5/c1-4-5-16(2,3)15(20)21-6-7-22-17-9-11-8-12-14(19)23-13(10-17)18(11,12)17/h11-13H,4-10H2,1-3H3
InChIKeyPHHCNYGTMLNDSQ-UHFFFAOYSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate with MolForge

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Related Compounds

heptyl 2,2-dimethylpentanoate
CID 138486216
[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate
CID 159032301
(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate
CID 54433697
6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate
CID 146650209
[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate
CID 159032304
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414
[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 159786177
methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158518639
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 18336347
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2,2-dimethylbutanoate
CID 90180567

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate?
The IUPAC name of 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate (CID 163866736) is 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate.
What is the SMILES notation for 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate?
The canonical SMILES for 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OCCOC12CC3CC4C(=O)OC(C1)C342.
What is the InChIKey of 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate?
The InChIKey is PHHCNYGTMLNDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-4-5-16(2,3)15(20)21-6-7-22-17-9-11-8-12-14(19)23-13(10-17)18(11,12)17/h11-13H,4-10H2,1-3H3.
What are the key properties of 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate?
2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate has a molecular weight of 322.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-oxatetracyclo[4.3.1.03,10.08,10]decan-1-yl)oxy]ethyl 2,2-dimethylpentanoate is sourced from PubChem (CID 163866736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).