(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate

C16H22O3 — CID 118321450

IUPAC(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
SMILESCOC1C(C)(C)C(OC(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C16H22O3/c1-15(2)13(18-5)16(3,4)14(15)19-12(17)11-9-7-6-8-10-11/h6-10,13-14H,1-5H3
InChIKeyCJDDQOCRJRKRKO-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.29
Rot. Bonds3

About (3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate

(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate (PubChem CID 118321450) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate.

Molecular Properties

Compound Name(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
PubChem CID118321450
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
SMILESCOC1C(C)(C)C(OC(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C16H22O3/c1-15(2)13(18-5)16(3,4)14(15)19-12(17)11-9-7-6-8-10-11/h6-10,13-14H,1-5H3
InChIKeyCJDDQOCRJRKRKO-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxycyclohexyl) benzoate
CID 101493670
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
(1-methylcyclopropyl) benzoate
CID 14416714
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate?
The IUPAC name of (3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate (CID 118321450) is (3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate.
What is the SMILES notation for (3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate?
The canonical SMILES for (3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate is COC1C(C)(C)C(OC(=O)c2ccccc2)C1(C)C.
What is the InChIKey of (3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate?
The InChIKey is CJDDQOCRJRKRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-15(2)13(18-5)16(3,4)14(15)19-12(17)11-9-7-6-8-10-11/h6-10,13-14H,1-5H3.
What are the key properties of (3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate?
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate has a molecular weight of 262.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate is sourced from PubChem (CID 118321450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).