CID 59759171

C11H11O3 — CID 59759171

IUPAC—
SMILES[CH2]c1ccc(C(=O)CC(=O)OC)cc1
InChIInChI=1S/C11H11O3/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2/h3-6H,1,7H2,2H3
InChIKeyUXFFLQPVBHSPCT-UHFFFAOYSA-N
MW191.21 g/mol
LogP1.61
Rot. Bonds3

About CID 59759171

CID 59759171 (PubChem CID 59759171) has the molecular formula C11H11O3 and a molecular weight of 191.21 g/mol.

Molecular Properties

Compound NameCID 59759171
PubChem CID59759171
Molecular FormulaC11H11O3
Molecular Weight191.21 g/mol
Exact Mass191.07
IUPAC Name—
SMILES[CH2]c1ccc(C(=O)CC(=O)OC)cc1
InChIInChI=1S/C11H11O3/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2/h3-6H,1,7H2,2H3
InChIKeyUXFFLQPVBHSPCT-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate
CID 166949210
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate
CID 82666291
methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate
CID 98011582
methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
CID 95452456
methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625
methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate
CID 54055806
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808

Frequently Asked Questions

What is the IUPAC name of CID 59759171?
The IUPAC name of CID 59759171 (CID 59759171) is not available.
What is the SMILES notation for CID 59759171?
The canonical SMILES for CID 59759171 is [CH2]c1ccc(C(=O)CC(=O)OC)cc1.
What is the InChIKey of CID 59759171?
The InChIKey is UXFFLQPVBHSPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11O3/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2/h3-6H,1,7H2,2H3.
What are the key properties of CID 59759171?
CID 59759171 has a molecular weight of 191.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59759171 is sourced from PubChem (CID 59759171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).