CID 135068750

C13H30BO5P2+ — CID 135068750

IUPAC—
SMILES[B][P+](OCC)(OCC)C(CCCC)P(=O)(OCC)OCC
InChIInChI=1S/C13H30BO5P2/c1-6-11-12-13(20(14,16-7-2)17-8-3)21(15,18-9-4)19-10-5/h13H,6-12H2,1-5H3/q+1
InChIKeyHNLMFALOCJLKBZ-UHFFFAOYSA-N
MW339.14 g/mol
LogP4.77
Rot. Bonds13

About CID 135068750

CID 135068750 (PubChem CID 135068750) has the molecular formula C13H30BO5P2+ and a molecular weight of 339.14 g/mol.

Molecular Properties

Compound NameCID 135068750
PubChem CID135068750
Molecular FormulaC13H30BO5P2+
Molecular Weight339.14 g/mol
Exact Mass339.17
IUPAC Name—
SMILES[B][P+](OCC)(OCC)C(CCCC)P(=O)(OCC)OCC
InChIInChI=1S/C13H30BO5P2/c1-6-11-12-13(20(14,16-7-2)17-8-3)21(15,18-9-4)19-10-5/h13H,6-12H2,1-5H3/q+1
InChIKeyHNLMFALOCJLKBZ-UHFFFAOYSA-N
XLogP4.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-1-fluoropentane
CID 10775597
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
3-diethoxyphosphoryl-2-methylhept-1-ene
CID 10658188
1-diethoxyphosphoryl-1-fluoro-3-iodoheptane
CID 86198572
ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate
CID 23238044
tributyl(diethoxyphosphoryloxy)phosphanium
CID 175318995
CID 102049156
CID 102049156
2-butoxy-2-diethoxyphosphorylacetate
CID 22557681
2-diethoxyphosphorylbutane
CID 2733649
(2R)-1-diethoxyphosphoryl-2-fluorohexane
CID 125470992
1-(1-diethoxyphosphorylethylselanyl)butane
CID 134988801
4-(diethoxyphosphorylmethyl)octane
CID 102507048

Frequently Asked Questions

What is the IUPAC name of CID 135068750?
The IUPAC name of CID 135068750 (CID 135068750) is not available.
What is the SMILES notation for CID 135068750?
The canonical SMILES for CID 135068750 is [B][P+](OCC)(OCC)C(CCCC)P(=O)(OCC)OCC.
What is the InChIKey of CID 135068750?
The InChIKey is HNLMFALOCJLKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30BO5P2/c1-6-11-12-13(20(14,16-7-2)17-8-3)21(15,18-9-4)19-10-5/h13H,6-12H2,1-5H3/q+1.
What are the key properties of CID 135068750?
CID 135068750 has a molecular weight of 339.14 g/mol, XLogP of 4.77, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135068750 is sourced from PubChem (CID 135068750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).