1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate

C13H34O2P2 — CID 163537674

IUPAC1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate
SMILESCCCCCP(=O)(C(C)CC)C(C)CC.O.P
InChIInChI=1S/C13H29OP.H2O.H3P/c1-6-9-10-11-15(14,12(4)7-2)13(5)8-3;;/h12-13H,6-11H2,1-5H3;1H2;1H3
InChIKeyRUXBONLQBRRQIC-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.37
Rot. Bonds8

About 1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate

1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate (PubChem CID 163537674) has the molecular formula C13H34O2P2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate.

Molecular Properties

Compound Name1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate
PubChem CID163537674
Molecular FormulaC13H34O2P2
Molecular Weight284.36 g/mol
Exact Mass284.20
IUPAC Name1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate
SMILESCCCCCP(=O)(C(C)CC)C(C)CC.O.P
InChIInChI=1S/C13H29OP.H2O.H3P/c1-6-9-10-11-15(14,12(4)7-2)13(5)8-3;;/h12-13H,6-11H2,1-5H3;1H2;1H3
InChIKeyRUXBONLQBRRQIC-UHFFFAOYSA-N
XLogP4.37
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.37
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(butan-2-yl)phosphoryloctane
CID 85086346
1-di(butan-2-yl)phosphorylheptane
CID 11276975
1-di(butan-2-yl)phosphorylbutane
CID 118032520
1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate
CID 163644954
1-di(propan-2-yl)phosphorylhexane
CID 118005935
1-di(propan-2-yloxy)phosphoryltetracosane
CID 23336035
1-di(propan-2-yl)phosphoryl-5-methylnonane
CID 155352160
1-[methyl(propan-2-yl)phosphoryl]nonane
CID 167168561
1-didodecylphosphoryldodecane
CID 12543829
1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
CID 121237547
1-[bis(2-methylpropoxy)phosphoryl]hexadecane
CID 172712783
1-[bromo(pentyl)phosphoryl]pentane
CID 139970522

Frequently Asked Questions

What is the IUPAC name of 1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate?
The IUPAC name of 1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate (CID 163537674) is 1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate.
What is the SMILES notation for 1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate?
The canonical SMILES for 1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate is CCCCCP(=O)(C(C)CC)C(C)CC.O.P.
What is the InChIKey of 1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate?
The InChIKey is RUXBONLQBRRQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29OP.H2O.H3P/c1-6-9-10-11-15(14,12(4)7-2)13(5)8-3;;/h12-13H,6-11H2,1-5H3;1H2;1H3.
What are the key properties of 1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate?
1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate has a molecular weight of 284.36 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate is sourced from PubChem (CID 163537674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).