CID 161393791

C15H22InO5 — CID 161393791

IUPAC—
SMILESCCO[In]OCC.CCc1ccccc1C(=O)OC(C)=O
InChIInChI=1S/C11H12O3.2C2H5O.In/c1-3-9-6-4-5-7-10(9)11(13)14-8(2)12;2*1-2-3;/h4-7H,3H2,1-2H3;2*2H2,1H3;/q;2*-1;+2
InChIKeyYZWHBPLCWWDMOU-UHFFFAOYSA-N
MW397.15 g/mol
LogP2.55
Rot. Bonds6

About CID 161393791

CID 161393791 (PubChem CID 161393791) has the molecular formula C15H22InO5 and a molecular weight of 397.15 g/mol.

Molecular Properties

Compound NameCID 161393791
PubChem CID161393791
Molecular FormulaC15H22InO5
Molecular Weight397.15 g/mol
Exact Mass397.05
IUPAC Name—
SMILESCCO[In]OCC.CCc1ccccc1C(=O)OC(C)=O
InChIInChI=1S/C11H12O3.2C2H5O.In/c1-3-9-6-4-5-7-10(9)11(13)14-8(2)12;2*1-2-3;/h4-7H,3H2,1-2H3;2*2H2,1H3;/q;2*-1;+2
InChIKeyYZWHBPLCWWDMOU-UHFFFAOYSA-N
XLogP2.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.15
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
CID 174739089
CID 174739089
propanoyloxycarbonyl 2-ethylbenzoate
CID 175104015
2-acetyloxyethyl 2-ethylbenzoate
CID 91495650
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
(4-oxocyclohexyl) 2-ethylbenzoate
CID 174637503
2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 174493547
propan-2-yl 2-ethylbenzenecarboperoxoate
CID 90357464
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
1,3-diethoxypropan-2-yl 2-ethylbenzoate
CID 141430139
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846

Frequently Asked Questions

What is the IUPAC name of CID 161393791?
The IUPAC name of CID 161393791 (CID 161393791) is not available.
What is the SMILES notation for CID 161393791?
The canonical SMILES for CID 161393791 is CCO[In]OCC.CCc1ccccc1C(=O)OC(C)=O.
What is the InChIKey of CID 161393791?
The InChIKey is YZWHBPLCWWDMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.2C2H5O.In/c1-3-9-6-4-5-7-10(9)11(13)14-8(2)12;2*1-2-3;/h4-7H,3H2,1-2H3;2*2H2,1H3;/q;2*-1;+2.
What are the key properties of CID 161393791?
CID 161393791 has a molecular weight of 397.15 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161393791 is sourced from PubChem (CID 161393791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).