(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate

C14H20O3 — CID 141227956

IUPAC(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
SMILESCOCC(C)(C)COC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3/c1-11-5-7-12(8-6-11)13(15)17-10-14(2,3)9-16-4/h5-8H,9-10H2,1-4H3
InChIKeyDVHRAYFJWYVVHP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.82
Rot. Bonds5

About (3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate

(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate (PubChem CID 141227956) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
PubChem CID141227956
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
SMILESCOCC(C)(C)COC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3/c1-11-5-7-12(8-6-11)13(15)17-10-14(2,3)9-16-4/h5-8H,9-10H2,1-4H3
InChIKeyDVHRAYFJWYVVHP-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate
CID 20654498
(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate
CID 160601943
4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate
CID 21350518
4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate
CID 22561503
3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid
CID 121474293
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate?
The IUPAC name of (3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate (CID 141227956) is (3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate.
What is the SMILES notation for (3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate?
The canonical SMILES for (3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate is COCC(C)(C)COC(=O)c1ccc(C)cc1.
What is the InChIKey of (3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate?
The InChIKey is DVHRAYFJWYVVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11-5-7-12(8-6-11)13(15)17-10-14(2,3)9-16-4/h5-8H,9-10H2,1-4H3.
What are the key properties of (3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate?
(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate has a molecular weight of 236.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate is sourced from PubChem (CID 141227956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).