CID 89140128

C13H25BO2 — CID 89140128

IUPAC—
SMILES[B]C(C)(C)C(=O)OC(CC(C)C)CC(C)C
InChIInChI=1S/C13H25BO2/c1-9(2)7-11(8-10(3)4)16-12(15)13(5,6)14/h9-11H,7-8H2,1-6H3
InChIKeyMUUFKYCLBDYTRU-UHFFFAOYSA-N
MW224.15 g/mol
LogP3.36
Rot. Bonds6

About CID 89140128

CID 89140128 (PubChem CID 89140128) has the molecular formula C13H25BO2 and a molecular weight of 224.15 g/mol.

Molecular Properties

Compound NameCID 89140128
PubChem CID89140128
Molecular FormulaC13H25BO2
Molecular Weight224.15 g/mol
Exact Mass224.19
IUPAC Name—
SMILES[B]C(C)(C)C(=O)OC(CC(C)C)CC(C)C
InChIInChI=1S/C13H25BO2/c1-9(2)7-11(8-10(3)4)16-12(15)13(5,6)14/h9-11H,7-8H2,1-6H3
InChIKeyMUUFKYCLBDYTRU-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
CID 91366091
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
bis(2,6-dimethylheptan-4-yl) propanedioate
CID 174999173
2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
2,6,8-trimethylnonan-4-yl hydrogen carbonate
CID 57241983
[(2R)-1-hydroxy-4-methylpentan-2-yl] N-tert-butylcarbamate
CID 54532018
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 139315383
(6-hydroxy-2-methyloctan-4-yl) acetate
CID 20728902
(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate
CID 174452396
CID 89196505
CID 89196505
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate
CID 134502370

Frequently Asked Questions

What is the IUPAC name of CID 89140128?
The IUPAC name of CID 89140128 (CID 89140128) is not available.
What is the SMILES notation for CID 89140128?
The canonical SMILES for CID 89140128 is [B]C(C)(C)C(=O)OC(CC(C)C)CC(C)C.
What is the InChIKey of CID 89140128?
The InChIKey is MUUFKYCLBDYTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BO2/c1-9(2)7-11(8-10(3)4)16-12(15)13(5,6)14/h9-11H,7-8H2,1-6H3.
What are the key properties of CID 89140128?
CID 89140128 has a molecular weight of 224.15 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89140128 is sourced from PubChem (CID 89140128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).