methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate

C19H30O3 — CID 57322373

IUPACmethyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate
SMILESCCC(C)(C)C(COc1ccccc1)CC(C)(C)C(=O)OC
InChIInChI=1S/C19H30O3/c1-7-18(2,3)15(13-19(4,5)17(20)21-6)14-22-16-11-9-8-10-12-16/h8-12,15H,7,13-14H2,1-6H3
InChIKeyPRUPHYISUVACDM-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.71
Rot. Bonds8

About methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate

methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate (PubChem CID 57322373) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate.

Molecular Properties

Compound Namemethyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate
PubChem CID57322373
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate
SMILESCCC(C)(C)C(COc1ccccc1)CC(C)(C)C(=O)OC
InChIInChI=1S/C19H30O3/c1-7-18(2,3)15(13-19(4,5)17(20)21-6)14-22-16-11-9-8-10-12-16/h8-12,15H,7,13-14H2,1-6H3
InChIKeyPRUPHYISUVACDM-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
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methyl 2-methyl-2-phenylbutanoate
CID 562613
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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate?
The IUPAC name of methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate (CID 57322373) is methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate.
What is the SMILES notation for methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate?
The canonical SMILES for methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate is CCC(C)(C)C(COc1ccccc1)CC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate?
The InChIKey is PRUPHYISUVACDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-7-18(2,3)15(13-19(4,5)17(20)21-6)14-22-16-11-9-8-10-12-16/h8-12,15H,7,13-14H2,1-6H3.
What are the key properties of methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate?
methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate has a molecular weight of 306.45 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate is sourced from PubChem (CID 57322373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).