CID 159429006

C10H24BO2 — CID 159429006

IUPAC—
SMILESC.C.COC(CC(C)C)C(C)=O.[B]
InChIInChI=1S/C8H16O2.2CH4.B/c1-6(2)5-8(10-4)7(3)9;;;/h6,8H,5H2,1-4H3;2*1H4;
InChIKeyCMYANWXVKKSQPO-UHFFFAOYSA-N
MW187.11 g/mol
LogP2.53
Rot. Bonds4

About CID 159429006

CID 159429006 (PubChem CID 159429006) has the molecular formula C10H24BO2 and a molecular weight of 187.11 g/mol.

Molecular Properties

Compound NameCID 159429006
PubChem CID159429006
Molecular FormulaC10H24BO2
Molecular Weight187.11 g/mol
Exact Mass187.19
IUPAC Name—
SMILESC.C.COC(CC(C)C)C(C)=O.[B]
InChIInChI=1S/C8H16O2.2CH4.B/c1-6(2)5-8(10-4)7(3)9;;;/h6,8H,5H2,1-4H3;2*1H4;
InChIKeyCMYANWXVKKSQPO-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.11
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159429006?
The IUPAC name of CID 159429006 (CID 159429006) is not available.
What is the SMILES notation for CID 159429006?
The canonical SMILES for CID 159429006 is C.C.COC(CC(C)C)C(C)=O.[B].
What is the InChIKey of CID 159429006?
The InChIKey is CMYANWXVKKSQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.2CH4.B/c1-6(2)5-8(10-4)7(3)9;;;/h6,8H,5H2,1-4H3;2*1H4;.
What are the key properties of CID 159429006?
CID 159429006 has a molecular weight of 187.11 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159429006 is sourced from PubChem (CID 159429006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).