(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate

C15H22O3 — CID 130399772

IUPAC(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H22O3/c1-11-6-7-13(10-12(11)2)14(16)18-9-8-15(3,4)17-5/h6-7,10H,8-9H2,1-5H3
InChIKeyDHRVIVGLWBPWDQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.28
Rot. Bonds5

About (3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate

(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate (PubChem CID 130399772) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
PubChem CID130399772
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H22O3/c1-11-6-7-13(10-12(11)2)14(16)18-9-8-15(3,4)17-5/h6-7,10H,8-9H2,1-5H3
InChIKeyDHRVIVGLWBPWDQ-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
(3-methoxy-3-methylbutyl) 4-(2-hydroxyethylamino)benzoate
CID 102979001
(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
CID 102979053
(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate
CID 102979052
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate
CID 102975647
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817
hexyl 3,4-dimethylbenzoate
CID 91752170
4-oxopentyl 3,4-dimethylbenzoate
CID 78846494
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate (CID 130399772) is (3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate is COC(C)(C)CCOC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate?
The InChIKey is DHRVIVGLWBPWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-6-7-13(10-12(11)2)14(16)18-9-8-15(3,4)17-5/h6-7,10H,8-9H2,1-5H3.
What are the key properties of (3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate?
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate has a molecular weight of 250.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate is sourced from PubChem (CID 130399772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).