propan-2-yl 2,6-dimethyl-4-propoxybenzoate

C15H22O3 — CID 82552444

IUPACpropan-2-yl 2,6-dimethyl-4-propoxybenzoate
SMILESCCCOc1cc(C)c(C(=O)OC(C)C)c(C)c1
InChIInChI=1S/C15H22O3/c1-6-7-17-13-8-11(4)14(12(5)9-13)15(16)18-10(2)3/h8-10H,6-7H2,1-5H3
InChIKeyBUTXLLCCKISISO-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.66
Rot. Bonds5

About propan-2-yl 2,6-dimethyl-4-propoxybenzoate

propan-2-yl 2,6-dimethyl-4-propoxybenzoate (PubChem CID 82552444) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is propan-2-yl 2,6-dimethyl-4-propoxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 2,6-dimethyl-4-propoxybenzoate
PubChem CID82552444
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namepropan-2-yl 2,6-dimethyl-4-propoxybenzoate
SMILESCCCOc1cc(C)c(C(=O)OC(C)C)c(C)c1
InChIInChI=1S/C15H22O3/c1-6-7-17-13-8-11(4)14(12(5)9-13)15(16)18-10(2)3/h8-10H,6-7H2,1-5H3
InChIKeyBUTXLLCCKISISO-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 3-propoxybenzoate
CID 60979538
methyl 4-ethoxy-2,6-dimethylbenzoate
CID 82552476
(4-aminophenyl)-(2,6-dimethyl-4-propoxyphenyl)methanone
CID 82266633
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
2-amino-N-(2,6-dimethyl-4-propoxyphenyl)-N-methylpropanamide
CID 12539363
propan-2-yl 3,5-dimethylpyridine-4-carboxylate
CID 177327214
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one
CID 82264521
2-amino-N-(2,6-dimethyl-4-propoxyphenyl)acetamide
CID 12546882
2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol
CID 164895267
propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4073946

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,6-dimethyl-4-propoxybenzoate?
The IUPAC name of propan-2-yl 2,6-dimethyl-4-propoxybenzoate (CID 82552444) is propan-2-yl 2,6-dimethyl-4-propoxybenzoate.
What is the SMILES notation for propan-2-yl 2,6-dimethyl-4-propoxybenzoate?
The canonical SMILES for propan-2-yl 2,6-dimethyl-4-propoxybenzoate is CCCOc1cc(C)c(C(=O)OC(C)C)c(C)c1.
What is the InChIKey of propan-2-yl 2,6-dimethyl-4-propoxybenzoate?
The InChIKey is BUTXLLCCKISISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-7-17-13-8-11(4)14(12(5)9-13)15(16)18-10(2)3/h8-10H,6-7H2,1-5H3.
What are the key properties of propan-2-yl 2,6-dimethyl-4-propoxybenzoate?
propan-2-yl 2,6-dimethyl-4-propoxybenzoate has a molecular weight of 250.34 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,6-dimethyl-4-propoxybenzoate is sourced from PubChem (CID 82552444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).