[1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane

C21H36O4 — CID 153401030

IUPAC[1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane
SMILESCCC(C)C(C)C.COc1cc(OC)cc(C(OC(C)=O)C(C)C)c1
InChIInChI=1S/C14H20O4.C7H16/c1-9(2)14(18-10(3)15)11-6-12(16-4)8-13(7-11)17-5;1-5-7(4)6(2)3/h6-9,14H,1-5H3;6-7H,5H2,1-4H3
InChIKeyJUAQRUPJHBKIOR-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.65
Rot. Bonds7

About [1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane

[1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane (PubChem CID 153401030) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is [1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane.

Molecular Properties

Compound Name[1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane
PubChem CID153401030
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name[1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane
SMILESCCC(C)C(C)C.COc1cc(OC)cc(C(OC(C)=O)C(C)C)c1
InChIInChI=1S/C14H20O4.C7H16/c1-9(2)14(18-10(3)15)11-6-12(16-4)8-13(7-11)17-5;1-5-7(4)6(2)3/h6-9,14H,1-5H3;6-7H,5H2,1-4H3
InChIKeyJUAQRUPJHBKIOR-UHFFFAOYSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate
CID 101441371
1-(3,5-dimethoxyphenyl)propan-1-ol
CID 42957590
(1S)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171219207
(1R)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171199679
methyl 2-(butan-2-ylamino)-2-(3,5-dimethoxyphenyl)acetate
CID 61024922
ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate
CID 101354731
[2-iodo-1-(4-methoxyphenyl)propyl] acetate
CID 10947606
ethyl 3-acetyloxy-3-(3-methoxyphenyl)-2-phenylpropanoate
CID 139713811
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
[(1R,2S)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate
CID 101137826
[(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate
CID 101137825
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane?
The IUPAC name of [1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane (CID 153401030) is [1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane.
What is the SMILES notation for [1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane?
The canonical SMILES for [1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane is CCC(C)C(C)C.COc1cc(OC)cc(C(OC(C)=O)C(C)C)c1.
What is the InChIKey of [1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane?
The InChIKey is JUAQRUPJHBKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C7H16/c1-9(2)14(18-10(3)15)11-6-12(16-4)8-13(7-11)17-5;1-5-7(4)6(2)3/h6-9,14H,1-5H3;6-7H,5H2,1-4H3.
What are the key properties of [1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane?
[1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane has a molecular weight of 352.52 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane is sourced from PubChem (CID 153401030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).