1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate

C14H36O2P2 — CID 163644954

IUPAC1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate
SMILESCCCCCCCCP(=O)(C(C)C)C(C)C.O.P
InChIInChI=1S/C14H31OP.H2O.H3P/c1-6-7-8-9-10-11-12-16(15,13(2)3)14(4)5;;/h13-14H,6-12H2,1-5H3;1H2;1H3
InChIKeyWEKPTFLUTXYTEG-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.76
Rot. Bonds9

About 1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate

1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate (PubChem CID 163644954) has the molecular formula C14H36O2P2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate.

Molecular Properties

Compound Name1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate
PubChem CID163644954
Molecular FormulaC14H36O2P2
Molecular Weight298.39 g/mol
Exact Mass298.22
IUPAC Name1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate
SMILESCCCCCCCCP(=O)(C(C)C)C(C)C.O.P
InChIInChI=1S/C14H31OP.H2O.H3P/c1-6-7-8-9-10-11-12-16(15,13(2)3)14(4)5;;/h13-14H,6-12H2,1-5H3;1H2;1H3
InChIKeyWEKPTFLUTXYTEG-UHFFFAOYSA-N
XLogP4.76
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-di(propan-2-yl)phosphorylhexane
CID 118005935
1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate
CID 163537674
1-di(propan-2-yl)phosphoryl-5-methylnonane
CID 155352160
1-di(butan-2-yl)phosphoryloctane
CID 85086346
1-di(butan-2-yl)phosphorylheptane
CID 11276975
1-[methyl(propan-2-yl)phosphoryl]nonane
CID 167168561
1-didodecylphosphoryldodecane
CID 12543829
1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
CID 121237547
1-di(butan-2-yl)phosphorylbutane
CID 118032520
1-di(propan-2-yloxy)phosphoryltetracosane
CID 23336035
1-[amino(octyl)phosphoryl]octane
CID 87396731
hexylphosphonic acid;octylphosphonic acid
CID 155346901

Frequently Asked Questions

What is the IUPAC name of 1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate?
The IUPAC name of 1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate (CID 163644954) is 1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate.
What is the SMILES notation for 1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate?
The canonical SMILES for 1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate is CCCCCCCCP(=O)(C(C)C)C(C)C.O.P.
What is the InChIKey of 1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate?
The InChIKey is WEKPTFLUTXYTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31OP.H2O.H3P/c1-6-7-8-9-10-11-12-16(15,13(2)3)14(4)5;;/h13-14H,6-12H2,1-5H3;1H2;1H3.
What are the key properties of 1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate?
1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate has a molecular weight of 298.39 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate is sourced from PubChem (CID 163644954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).