CID 89305747

C8H15BO2 — CID 89305747

IUPAC—
SMILES[B]CCCC(=O)OC(C)(C)C
InChIInChI=1S/C8H15BO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
InChIKeyROEGSBTVMJXBAE-UHFFFAOYSA-N
MW154.02 g/mol
LogP1.70
Rot. Bonds3

About CID 89305747

CID 89305747 (PubChem CID 89305747) has the molecular formula C8H15BO2 and a molecular weight of 154.02 g/mol.

Molecular Properties

Compound NameCID 89305747
PubChem CID89305747
Molecular FormulaC8H15BO2
Molecular Weight154.02 g/mol
Exact Mass154.12
IUPAC Name—
SMILES[B]CCCC(=O)OC(C)(C)C
InChIInChI=1S/C8H15BO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
InChIKeyROEGSBTVMJXBAE-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.02
LogP ≤ 51.70
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

ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl 18-chlorooctadecanoate
CID 155896070

Frequently Asked Questions

What is the IUPAC name of CID 89305747?
The IUPAC name of CID 89305747 (CID 89305747) is not available.
What is the SMILES notation for CID 89305747?
The canonical SMILES for CID 89305747 is [B]CCCC(=O)OC(C)(C)C.
What is the InChIKey of CID 89305747?
The InChIKey is ROEGSBTVMJXBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3.
What are the key properties of CID 89305747?
CID 89305747 has a molecular weight of 154.02 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89305747 is sourced from PubChem (CID 89305747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).