1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate

C20H24O4 — CID 91717272

IUPAC1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate
SMILESCC(C)COC(=O)C(C)(C)C(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C20H24O4/c1-14(2)12-23-18(21)20(3,4)19(22)24-13-15-9-10-16-7-5-6-8-17(16)11-15/h5-11,14H,12-13H2,1-4H3
InChIKeyDMMCGFFOYNPJKA-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.11
Rot. Bonds6

About 1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate

1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate (PubChem CID 91717272) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate
PubChem CID91717272
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate
SMILESCC(C)COC(=O)C(C)(C)C(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C20H24O4/c1-14(2)12-23-18(21)20(3,4)19(22)24-13-15-9-10-16-7-5-6-8-17(16)11-15/h5-11,14H,12-13H2,1-4H3
InChIKeyDMMCGFFOYNPJKA-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
benzyl (2R)-2-amino-2-methyl-3-naphthalen-2-ylpropanoate
CID 164676045
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
CID 91717334
[6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate
CID 123142257
1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate
CID 91693044
2-(naphthalen-2-ylmethoxycarbonyl)benzoate
CID 71333612
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
CID 91717170
methyl (2R)-2-amino-3-methyl-2-(naphthalen-2-ylmethyl)butanoate
CID 134918284

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate (CID 91717272) is 1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate is CC(C)COC(=O)C(C)(C)C(=O)OCc1ccc2ccccc2c1.
What is the InChIKey of 1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate?
The InChIKey is DMMCGFFOYNPJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-14(2)12-23-18(21)20(3,4)19(22)24-13-15-9-10-16-7-5-6-8-17(16)11-15/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate?
1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate has a molecular weight of 328.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91717272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).