CID 158035989

C9H20BO — CID 158035989

IUPAC—
SMILESCC(=O)C(C)(C)C.CCC.[B]
InChIInChI=1S/C6H12O.C3H8.B/c1-5(7)6(2,3)4;1-3-2;/h1-4H3;3H2,1-2H3;
InChIKeyMWAVHMYPRBBRGP-UHFFFAOYSA-N
MW155.07 g/mol
LogP2.66
Rot. Bonds

About CID 158035989

CID 158035989 (PubChem CID 158035989) has the molecular formula C9H20BO and a molecular weight of 155.07 g/mol.

Molecular Properties

Compound NameCID 158035989
PubChem CID158035989
Molecular FormulaC9H20BO
Molecular Weight155.07 g/mol
Exact Mass155.16
IUPAC Name—
SMILESCC(=O)C(C)(C)C.CCC.[B]
InChIInChI=1S/C6H12O.C3H8.B/c1-5(7)6(2,3)4;1-3-2;/h1-4H3;3H2,1-2H3;
InChIKeyMWAVHMYPRBBRGP-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.07
LogP ≤ 52.66
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

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3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
propane;propan-2-one
CID 90822370
ethane;N-ethyl-2,2-dimethylpropanamide
CID 142466715
3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
CID 157431083
3-ethyl-3,5,5-trimethylhexane-2,4-dione
CID 19371313
3,3-dimethylbutan-2-one;4-methylpentan-2-one
CID 87718368
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
3,3,8,8,13,13-hexamethylpentadecane-2,4,7,9,12,14-hexone
CID 132574868
acetic acid;azane;propane
CID 173127482
3,3-diethyl-4,4-dimethylpentan-2-one;ethane
CID 142252280

Frequently Asked Questions

What is the IUPAC name of CID 158035989?
The IUPAC name of CID 158035989 (CID 158035989) is not available.
What is the SMILES notation for CID 158035989?
The canonical SMILES for CID 158035989 is CC(=O)C(C)(C)C.CCC.[B].
What is the InChIKey of CID 158035989?
The InChIKey is MWAVHMYPRBBRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C3H8.B/c1-5(7)6(2,3)4;1-3-2;/h1-4H3;3H2,1-2H3;.
What are the key properties of CID 158035989?
CID 158035989 has a molecular weight of 155.07 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158035989 is sourced from PubChem (CID 158035989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).