methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene

C21H34O4 — CID 159582066

IUPACmethyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
SMILESC=CC.CCC(C)(C)C(=O)OC.CCC(C)C(=O)Oc1ccccc1
InChIInChI=1S/C11H14O2.C7H14O2.C3H6/c1-3-9(2)11(12)13-10-7-5-4-6-8-10;1-5-7(2,3)6(8)9-4;1-3-2/h4-9H,3H2,1-2H3;5H2,1-4H3;3H,1H2,2H3
InChIKeyMJDJEKTVPXLXEI-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.43
Rot. Bonds5

About methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene

methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene (PubChem CID 159582066) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene.

Molecular Properties

Compound Namemethyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
PubChem CID159582066
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
SMILESC=CC.CCC(C)(C)C(=O)OC.CCC(C)C(=O)Oc1ccccc1
InChIInChI=1S/C11H14O2.C7H14O2.C3H6/c1-3-9(2)11(12)13-10-7-5-4-6-8-10;1-5-7(2,3)6(8)9-4;1-3-2/h4-9H,3H2,1-2H3;5H2,1-4H3;3H,1H2,2H3
InChIKeyMJDJEKTVPXLXEI-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium
CID 159175649
[4-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2,2-dimethylbutanoyloxy)phenoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-methylbutanoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 158187730
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
1-phenoxyethenyl 2,2-dimethylbutanoate
CID 59935191
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylbutanoate
CID 22976556
diphenyl 2-but-3-en-2-ylpropanedioate
CID 171777600
phenyl 3-(2-methylbutanoyloxy)benzoate
CID 59817149
[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthren-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthren-5-ium-5-ylphenyl) 2-methylbutanoate
CID 159886243

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene?
The IUPAC name of methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene (CID 159582066) is methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene.
What is the SMILES notation for methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene?
The canonical SMILES for methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene is C=CC.CCC(C)(C)C(=O)OC.CCC(C)C(=O)Oc1ccccc1.
What is the InChIKey of methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene?
The InChIKey is MJDJEKTVPXLXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C7H14O2.C3H6/c1-3-9(2)11(12)13-10-7-5-4-6-8-10;1-5-7(2,3)6(8)9-4;1-3-2/h4-9H,3H2,1-2H3;5H2,1-4H3;3H,1H2,2H3.
What are the key properties of methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene?
methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene has a molecular weight of 350.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene is sourced from PubChem (CID 159582066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).