CID 87115712

C11H23BO2 — CID 87115712

IUPAC—
SMILES[B]OC(C)(C)C(C)(C)OCCCCC
InChIInChI=1S/C11H23BO2/c1-6-7-8-9-13-10(2,3)11(4,5)14-12/h6-9H2,1-5H3
InChIKeyPJPMSNLTHACTSP-UHFFFAOYSA-N
MW198.11 g/mol
LogP2.85
Rot. Bonds7

About CID 87115712

CID 87115712 (PubChem CID 87115712) has the molecular formula C11H23BO2 and a molecular weight of 198.11 g/mol.

Molecular Properties

Compound NameCID 87115712
PubChem CID87115712
Molecular FormulaC11H23BO2
Molecular Weight198.11 g/mol
Exact Mass198.18
IUPAC Name—
SMILES[B]OC(C)(C)C(C)(C)OCCCCC
InChIInChI=1S/C11H23BO2/c1-6-7-8-9-13-10(2,3)11(4,5)14-12/h6-9H2,1-5H3
InChIKeyPJPMSNLTHACTSP-UHFFFAOYSA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.11
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698
lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
2,3-bis(4-bromobutoxy)-2,3-dimethylbutane
CID 139648621
azane;2-dodecoxypropan-2-ol
CID 87960511
2-dodecoxy-2-methyltetradecane
CID 158074564
9-heptoxy-9-methylhenicosane
CID 91127088
CID 123245055
CID 123245055
1-(2,3-dimethylbutan-2-yloxy)decane
CID 172756117
1-(trichloromethoxy)hexane
CID 87956638
pentoxyphosphanium
CID 151109139
3,3-dipentoxybutan-2-one
CID 163406006
2-hexoxypropane-1,2-diol
CID 87299743

Frequently Asked Questions

What is the IUPAC name of CID 87115712?
The IUPAC name of CID 87115712 (CID 87115712) is not available.
What is the SMILES notation for CID 87115712?
The canonical SMILES for CID 87115712 is [B]OC(C)(C)C(C)(C)OCCCCC.
What is the InChIKey of CID 87115712?
The InChIKey is PJPMSNLTHACTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BO2/c1-6-7-8-9-13-10(2,3)11(4,5)14-12/h6-9H2,1-5H3.
What are the key properties of CID 87115712?
CID 87115712 has a molecular weight of 198.11 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87115712 is sourced from PubChem (CID 87115712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).