2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate

C15H30O4 — CID 20729081

IUPAC2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate
SMILESCCCCC(C)C(C)CC(=O)OCCOC(C)OC
InChIInChI=1S/C15H30O4/c1-6-7-8-12(2)13(3)11-15(16)19-10-9-18-14(4)17-5/h12-14H,6-11H2,1-5H3
InChIKeyPGPUHNPICLVAHZ-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.39
Rot. Bonds11

About 2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate

2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate (PubChem CID 20729081) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate.

Molecular Properties

Compound Name2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate
PubChem CID20729081
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate
SMILESCCCCC(C)C(C)CC(=O)OCCOC(C)OC
InChIInChI=1S/C15H30O4/c1-6-7-8-12(2)13(3)11-15(16)19-10-9-18-14(4)17-5/h12-14H,6-11H2,1-5H3
InChIKeyPGPUHNPICLVAHZ-UHFFFAOYSA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-dimethylnonanoate
CID 91431397
2-(1-phosphonooxyethoxy)ethyl icosanoate
CID 18436586
2-(1-phosphonooxyethoxy)ethyl hexadecanoate
CID 18436590
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
dipropyl 2-heptan-2-ylbutanedioate
CID 174544236
2-(1-methoxyethoxy)ethyl 3-cyclopentylpropanoate
CID 20729083
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
CID 162120972
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
bis(4-methyloctyl) butanedioate
CID 177339681
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
methyl 2-amino-3-methylheptanoate;hydrochloride
CID 175195300

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate?
The IUPAC name of 2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate (CID 20729081) is 2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate.
What is the SMILES notation for 2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate?
The canonical SMILES for 2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate is CCCCC(C)C(C)CC(=O)OCCOC(C)OC.
What is the InChIKey of 2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate?
The InChIKey is PGPUHNPICLVAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-6-7-8-12(2)13(3)11-15(16)19-10-9-18-14(4)17-5/h12-14H,6-11H2,1-5H3.
What are the key properties of 2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate?
2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate has a molecular weight of 274.40 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate is sourced from PubChem (CID 20729081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).