2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)

C12H31O6P — CID 89183868

IUPAC2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)
SMILESCC(C)(O)C(O)P.CC(C)(O)CO.CC(C)(O)CO
InChIInChI=1S/C4H11O2P.2C4H10O2/c1-4(2,6)3(5)7;2*1-4(2,6)3-5/h3,5-6H,7H2,1-2H3;2*5-6H,3H2,1-2H3
InChIKeyBNPBOFOKYDEGGB-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.55
Rot. Bonds3

About 2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)

2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol) (PubChem CID 89183868) has the molecular formula C12H31O6P and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol).

Molecular Properties

Compound Name2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)
PubChem CID89183868
Molecular FormulaC12H31O6P
Molecular Weight302.35 g/mol
Exact Mass302.19
IUPAC Name2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)
SMILESCC(C)(O)C(O)P.CC(C)(O)CO.CC(C)(O)CO
InChIInChI=1S/C4H11O2P.2C4H10O2/c1-4(2,6)3(5)7;2*1-4(2,6)3-5/h3,5-6H,7H2,1-2H3;2*5-6H,3H2,1-2H3
InChIKeyBNPBOFOKYDEGGB-UHFFFAOYSA-N
XLogP-0.55
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-N-methylbutan-2-amine;2-methylpropane-1,2-diol
CID 19889994
2-methylpropane-1,1,2-triol
CID 22500679
2,4-dimethylpentane-2,3,4-triol;propane-1,2,3-triol
CID 161347790
3-methylbutane-1,3-diol;octakis(propan-2-ol)
CID 173348529
2-(dimethylamino)-2,3-dimethylbutane-1,3-diol
CID 141466339
(2S,3S)-2,3-dimethylbutane-1,2,3,4-tetrol
CID 130718714
2,3-dimethylbutane-1,2,3,4-tetrol
CID 130147728
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
2,3-dimethylpentane-2,4-diol
CID 12896299
ethanol;methanol;2-methylpropan-2-ol;propan-2-ol
CID 157184290
2-methylpentane-2,4-diol
CID 7870
4-(2-hydroxypropan-2-yl)-2,6-dimethylheptane-2,6-diol
CID 87814111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)?
The IUPAC name of 2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol) (CID 89183868) is 2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol).
What is the SMILES notation for 2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)?
The canonical SMILES for 2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol) is CC(C)(O)C(O)P.CC(C)(O)CO.CC(C)(O)CO.
What is the InChIKey of 2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)?
The InChIKey is BNPBOFOKYDEGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O2P.2C4H10O2/c1-4(2,6)3(5)7;2*1-4(2,6)3-5/h3,5-6H,7H2,1-2H3;2*5-6H,3H2,1-2H3.
What are the key properties of 2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)?
2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol) has a molecular weight of 302.35 g/mol, XLogP of -0.55, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol) is sourced from PubChem (CID 89183868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).