1-di(butan-2-yl)phosphoryloctane

C16H35OP — CID 85086346

IUPAC1-di(butan-2-yl)phosphoryloctane
SMILESCCCCCCCCP(=O)(C(C)CC)C(C)CC
InChIInChI=1S/C16H35OP/c1-6-9-10-11-12-13-14-18(17,15(4)7-2)16(5)8-3/h15-16H,6-14H2,1-5H3
InChIKeyMGFOHCLAICDPHP-UHFFFAOYSA-N
MW274.43 g/mol
LogP6.31
Rot. Bonds11

About 1-di(butan-2-yl)phosphoryloctane

1-di(butan-2-yl)phosphoryloctane (PubChem CID 85086346) has the molecular formula C16H35OP and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-di(butan-2-yl)phosphoryloctane.

Molecular Properties

Compound Name1-di(butan-2-yl)phosphoryloctane
PubChem CID85086346
Molecular FormulaC16H35OP
Molecular Weight274.43 g/mol
Exact Mass274.24
IUPAC Name1-di(butan-2-yl)phosphoryloctane
SMILESCCCCCCCCP(=O)(C(C)CC)C(C)CC
InChIInChI=1S/C16H35OP/c1-6-9-10-11-12-13-14-18(17,15(4)7-2)16(5)8-3/h15-16H,6-14H2,1-5H3
InChIKeyMGFOHCLAICDPHP-UHFFFAOYSA-N
XLogP6.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 56.31
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)phosphorylheptane
CID 11276975
1-di(butan-2-yl)phosphorylpentane;phosphane;hydrate
CID 163537674
1-di(butan-2-yl)phosphorylbutane
CID 118032520
1-di(propan-2-yl)phosphorylhexane
CID 118005935
1-di(propan-2-yl)phosphoryloctane;phosphane;hydrate
CID 163644954
1-di(propan-2-yloxy)phosphoryltetracosane
CID 23336035
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
hexylphosphonic acid;octylphosphonic acid
CID 155346901
dioxido-oxo-tridecyl-λ5-phosphane
CID 23340102

Frequently Asked Questions

What is the IUPAC name of 1-di(butan-2-yl)phosphoryloctane?
The IUPAC name of 1-di(butan-2-yl)phosphoryloctane (CID 85086346) is 1-di(butan-2-yl)phosphoryloctane.
What is the SMILES notation for 1-di(butan-2-yl)phosphoryloctane?
The canonical SMILES for 1-di(butan-2-yl)phosphoryloctane is CCCCCCCCP(=O)(C(C)CC)C(C)CC.
What is the InChIKey of 1-di(butan-2-yl)phosphoryloctane?
The InChIKey is MGFOHCLAICDPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35OP/c1-6-9-10-11-12-13-14-18(17,15(4)7-2)16(5)8-3/h15-16H,6-14H2,1-5H3.
What are the key properties of 1-di(butan-2-yl)phosphoryloctane?
1-di(butan-2-yl)phosphoryloctane has a molecular weight of 274.43 g/mol, XLogP of 6.31, 11 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)phosphoryloctane is sourced from PubChem (CID 85086346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).