CID 19591301

C6H13BO — CID 19591301

IUPAC—
SMILES[B]OC(C)(C)CCC
InChIInChI=1S/C6H13BO/c1-4-5-6(2,3)8-7/h4-5H2,1-3H3
InChIKeyPFBMLTDBXXYFGH-UHFFFAOYSA-N
MW111.98 g/mol
LogP1.67
Rot. Bonds3

About CID 19591301

CID 19591301 (PubChem CID 19591301) has the molecular formula C6H13BO and a molecular weight of 111.98 g/mol.

Molecular Properties

Compound NameCID 19591301
PubChem CID19591301
Molecular FormulaC6H13BO
Molecular Weight111.98 g/mol
Exact Mass112.11
IUPAC Name—
SMILES[B]OC(C)(C)CCC
InChIInChI=1S/C6H13BO/c1-4-5-6(2,3)8-7/h4-5H2,1-3H3
InChIKeyPFBMLTDBXXYFGH-UHFFFAOYSA-N
XLogP1.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.98
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
trichloro(2-methylpentan-2-yloxy)silane
CID 87576622
2-(difluoromethoxy)-2-methylpentane
CID 170269206
3,4-bis(2-methylpentan-2-yloxy)oxolane
CID 155451915
2-methyl-2-pent-2-en-3-yloxypentane
CID 57292041
2,4-dimethyl-4-(2-methylpentan-2-yloxy)pentan-2-amine
CID 137447361
2-(3-butoxy-3-methylbutoxy)-2-methylpentane
CID 130387675
N-methyl-2-(2-methylpentan-2-yloxy)ethanamine
CID 144977046
2-methyl-2-(2-methylbutoxy)pentane
CID 143988658
CID 173358387
CID 173358387
bis(2,2-dimethylpentane);methane
CID 159859974
1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane
CID 174921786

Frequently Asked Questions

What is the IUPAC name of CID 19591301?
The IUPAC name of CID 19591301 (CID 19591301) is not available.
What is the SMILES notation for CID 19591301?
The canonical SMILES for CID 19591301 is [B]OC(C)(C)CCC.
What is the InChIKey of CID 19591301?
The InChIKey is PFBMLTDBXXYFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BO/c1-4-5-6(2,3)8-7/h4-5H2,1-3H3.
What are the key properties of CID 19591301?
CID 19591301 has a molecular weight of 111.98 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19591301 is sourced from PubChem (CID 19591301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).