(3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate

C20H30O4 — CID 58332074

IUPAC(3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate
SMILESCOc1cccc(COC(=O)CC(C(=O)C(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C20H30O4/c1-19(2,3)16(18(22)20(4,5)6)12-17(21)24-13-14-9-8-10-15(11-14)23-7/h8-11,16H,12-13H2,1-7H3
InChIKeySVZFPHSQJBAQME-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.41
Rot. Bonds6

About (3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate

(3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate (PubChem CID 58332074) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate
PubChem CID58332074
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate
SMILESCOc1cccc(COC(=O)CC(C(=O)C(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C20H30O4/c1-19(2,3)16(18(22)20(4,5)6)12-17(21)24-13-14-9-8-10-15(11-14)23-7/h8-11,16H,12-13H2,1-7H3
InChIKeySVZFPHSQJBAQME-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
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CID 61277798
(3-methoxyphenyl)methyl pentanoate
CID 78789338
2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184938
(3-methoxyphenyl)methyl 2-amino-2-methylbutanoate
CID 79798508
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3-methoxyphenyl)methyl 6-aminohexanoate
CID 61280031
(3-methoxyphenyl)methyl 2-[(2-amino-2-oxoethyl)amino]acetate
CID 107436906
(3-methoxyphenyl)methyl 2-amino-3-methoxypropanoate
CID 81084881
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate?
The IUPAC name of (3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate (CID 58332074) is (3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for (3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate is COc1cccc(COC(=O)CC(C(=O)C(C)(C)C)C(C)(C)C)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate?
The InChIKey is SVZFPHSQJBAQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-19(2,3)16(18(22)20(4,5)6)12-17(21)24-13-14-9-8-10-15(11-14)23-7/h8-11,16H,12-13H2,1-7H3.
What are the key properties of (3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate?
(3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate has a molecular weight of 334.46 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 58332074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).