(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

C17H22O5 — CID 167311069

IUPAC(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OCc2ccc(C(C)(C)C)cc2)COC(=O)OC1
InChIInChI=1S/C17H22O5/c1-16(2,3)13-7-5-12(6-8-13)9-20-14(18)17(4)10-21-15(19)22-11-17/h5-8H,9-11H2,1-4H3
InChIKeyKJTRGSCKVIVXNL-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.20
Rot. Bonds3

About (4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 167311069) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
PubChem CID167311069
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OCc2ccc(C(C)(C)C)cc2)COC(=O)OC1
InChIInChI=1S/C17H22O5/c1-16(2,3)13-7-5-12(6-8-13)9-20-14(18)17(4)10-21-15(19)22-11-17/h5-8H,9-11H2,1-4H3
InChIKeyKJTRGSCKVIVXNL-UHFFFAOYSA-N
XLogP3.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

p-Isopropylbenzyl acetate
CID 100990
5-Methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
CID 704798
7-(2,2-Dimethyl-4-phenyl-1,3-dioxan-5-yl)heptenoic acid
CID 6439002
Benzenemethanol, 4-(1,1-dimethylethyl)-, 1-acetate
CID 105421
Malonic acid, mono(alpha-ethyl-p-methylbenzyl) ester
CID 58843
2-(4-Propan-2-ylphenyl)-1,3-dioxane
CID 242146
p-Diacetylbenzene diethyl ketal
CID 142673
Orthobenzoic acid, p-tert-butyl-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175741
(Z)-7-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 44374665
ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54584603
[4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate
CID 23426956
[4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate
CID 162938986

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (CID 167311069) is (4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is CC1(C(=O)OCc2ccc(C(C)(C)C)cc2)COC(=O)OC1.
What is the InChIKey of (4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is KJTRGSCKVIVXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-16(2,3)13-7-5-12(6-8-13)9-20-14(18)17(4)10-21-15(19)22-11-17/h5-8H,9-11H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 167311069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).