3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol

C20H46O6P2 — CID 161354950

IUPAC3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol
SMILESCCC(C)P(=O)(CCCO)CCCO.CCC(C)P(=O)(CCCO)CCCO
InChIInChI=1S/2C10H23O3P/c2*1-3-10(2)14(13,8-4-6-11)9-5-7-12/h2*10-12H,3-9H2,1-2H3
InChIKeyVOKLZFONHCGURV-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.83
Rot. Bonds16

About 3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol

3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol (PubChem CID 161354950) has the molecular formula C20H46O6P2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol.

Molecular Properties

Compound Name3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol
PubChem CID161354950
Molecular FormulaC20H46O6P2
Molecular Weight444.53 g/mol
Exact Mass444.28
IUPAC Name3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol
SMILESCCC(C)P(=O)(CCCO)CCCO.CCC(C)P(=O)(CCCO)CCCO
InChIInChI=1S/2C10H23O3P/c2*1-3-10(2)14(13,8-4-6-11)9-5-7-12/h2*10-12H,3-9H2,1-2H3
InChIKeyVOKLZFONHCGURV-UHFFFAOYSA-N
XLogP3.83
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-di(butan-2-yl)phosphorylbutane
CID 118032520
butan-2-yl(propyl)phosphinic acid
CID 87395468
3-[dodecyl(3-hydroxypropyl)phosphoryl]propan-1-ol
CID 89306365
1-di(butan-2-yl)phosphorylheptane
CID 11276975
1-di(butan-2-yl)phosphoryloctane
CID 85086346
bis(butan-2-yl(ethyl)phosphinic acid);iron
CID 157342521
3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid
CID 46216498
1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate
CID 163537674
butan-2-ylphosphonic acid;phosphonoformic acid
CID 159567547
butane-1,4-diol;bis(dimethylphosphinic acid)
CID 87843342
butane-1,4-diol;propane-1,1-diol
CID 122480179
8-[hexyl(octyl)phosphoryl]octan-1-ol
CID 139594287

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol?
The IUPAC name of 3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol (CID 161354950) is 3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol.
What is the SMILES notation for 3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol?
The canonical SMILES for 3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol is CCC(C)P(=O)(CCCO)CCCO.CCC(C)P(=O)(CCCO)CCCO.
What is the InChIKey of 3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol?
The InChIKey is VOKLZFONHCGURV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H23O3P/c2*1-3-10(2)14(13,8-4-6-11)9-5-7-12/h2*10-12H,3-9H2,1-2H3.
What are the key properties of 3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol?
3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol has a molecular weight of 444.53 g/mol, XLogP of 3.83, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(3-hydroxypropyl)phosphoryl]propan-1-ol is sourced from PubChem (CID 161354950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).