[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate

C21H22O4 — CID 165014621

IUPAC[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
SMILESC=C(Cc1ccccc1OC(=O)c1ccccc1OC(C)=O)C(C)C
InChIInChI=1S/C21H22O4/c1-14(2)15(3)13-17-9-5-7-11-19(17)25-21(23)18-10-6-8-12-20(18)24-16(4)22/h5-12,14H,3,13H2,1-2,4H3
InChIKeyCDPRHNGOAZVEOO-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.59
Rot. Bonds6

About [2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate

[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate (PubChem CID 165014621) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is [2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
PubChem CID165014621
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
SMILESC=C(Cc1ccccc1OC(=O)c1ccccc1OC(C)=O)C(C)C
InChIInChI=1S/C21H22O4/c1-14(2)15(3)13-17-9-5-7-11-19(17)25-21(23)18-10-6-8-12-20(18)24-16(4)22/h5-12,14H,3,13H2,1-2,4H3
InChIKeyCDPRHNGOAZVEOO-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.59
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

[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
CID 89125455
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
[4-(chloromethyl)phenyl] 2-acetyloxybenzoate
CID 10859700
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
1-(dimethylamino)ethyl 2-acetyloxybenzoate
CID 21481334
2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid
CID 123849287
1-(diethylamino)ethyl 2-acetyloxybenzoate
CID 3014546
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
2-acetyloxybenzoic acid;ethene
CID 67877309

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate?
The IUPAC name of [2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate (CID 165014621) is [2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate.
What is the SMILES notation for [2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate?
The canonical SMILES for [2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate is C=C(Cc1ccccc1OC(=O)c1ccccc1OC(C)=O)C(C)C.
What is the InChIKey of [2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate?
The InChIKey is CDPRHNGOAZVEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-14(2)15(3)13-17-9-5-7-11-19(17)25-21(23)18-10-6-8-12-20(18)24-16(4)22/h5-12,14H,3,13H2,1-2,4H3.
What are the key properties of [2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate?
[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate has a molecular weight of 338.40 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate is sourced from PubChem (CID 165014621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).