2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate

C13H26O3 — CID 18731085

IUPAC2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate
SMILESCOC(C)(C)OC(=O)CC(C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-11(2,3)12(4,5)9-10(14)16-13(6,7)15-8/h9H2,1-8H3
InChIKeySNXMQBDOZOGYRS-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.37
Rot. Bonds4

About 2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate

2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate (PubChem CID 18731085) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate.

Molecular Properties

Compound Name2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate
PubChem CID18731085
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate
SMILESCOC(C)(C)OC(=O)CC(C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-11(2,3)12(4,5)9-10(14)16-13(6,7)15-8/h9H2,1-8H3
InChIKeySNXMQBDOZOGYRS-UHFFFAOYSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxypropan-2-yl 3-hydroxypropanoate
CID 88855953
2-methoxypropan-2-yl 2-cyanoacetate
CID 71773987
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
2-(2-bromoacetyl)oxypropan-2-yl 2-bromoacetate
CID 87991536
2,2-dimethoxypropane;ethane-1,2-diol;hydron;propan-2-one
CID 159261197
2-methoxy-2,5,5-trimethylhexan-3-one
CID 159398814
3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)
CID 161157064
2,5,5,6,6-pentamethylhept-1-en-3-one
CID 130257344
methyl 3,3,4,4-tetramethylhex-5-ynoate
CID 123982611
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
2,2-dimethoxypropane;dimethyl carbonate;ethoxyethane
CID 160972602

Frequently Asked Questions

What is the IUPAC name of 2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate?
The IUPAC name of 2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate (CID 18731085) is 2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate.
What is the SMILES notation for 2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate?
The canonical SMILES for 2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate is COC(C)(C)OC(=O)CC(C)(C)C(C)(C)C.
What is the InChIKey of 2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate?
The InChIKey is SNXMQBDOZOGYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-11(2,3)12(4,5)9-10(14)16-13(6,7)15-8/h9H2,1-8H3.
What are the key properties of 2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate?
2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate has a molecular weight of 230.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropan-2-yl 3,3,4,4-tetramethylpentanoate is sourced from PubChem (CID 18731085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).