1-di(butan-2-yl)phosphorylheptane

C15H33OP — CID 11276975

IUPAC1-di(butan-2-yl)phosphorylheptane
SMILESCCCCCCCP(=O)(C(C)CC)C(C)CC
InChIInChI=1S/C15H33OP/c1-6-9-10-11-12-13-17(16,14(4)7-2)15(5)8-3/h14-15H,6-13H2,1-5H3
InChIKeyZMTHELGORKPZOH-UHFFFAOYSA-N
MW260.40 g/mol
LogP5.92
Rot. Bonds10

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

1-di(butan-2-yl)phosphorylheptane (PubChem CID 11276975) has the molecular formula C15H33OP and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-di(butan-2-yl)phosphorylheptane.

Molecular Properties

Compound Name1-di(butan-2-yl)phosphorylheptane
PubChem CID11276975
Molecular FormulaC15H33OP
Molecular Weight260.40 g/mol
Exact Mass260.23
IUPAC Name1-di(butan-2-yl)phosphorylheptane
SMILESCCCCCCCP(=O)(C(C)CC)C(C)CC
InChIInChI=1S/C15H33OP/c1-6-9-10-11-12-13-17(16,14(4)7-2)15(5)8-3/h14-15H,6-13H2,1-5H3
InChIKeyZMTHELGORKPZOH-UHFFFAOYSA-N
XLogP5.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.40
LogP ≤ 55.92
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)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
1-[amino(octyl)phosphoryl]octane
CID 87396731
hexylphosphonic acid;octylphosphonic acid
CID 155346901

Frequently Asked Questions

What is the IUPAC name of 1-di(butan-2-yl)phosphorylheptane?
The IUPAC name of 1-di(butan-2-yl)phosphorylheptane (CID 11276975) is 1-di(butan-2-yl)phosphorylheptane.
What is the SMILES notation for 1-di(butan-2-yl)phosphorylheptane?
The canonical SMILES for 1-di(butan-2-yl)phosphorylheptane is CCCCCCCP(=O)(C(C)CC)C(C)CC.
What is the InChIKey of 1-di(butan-2-yl)phosphorylheptane?
The InChIKey is ZMTHELGORKPZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33OP/c1-6-9-10-11-12-13-17(16,14(4)7-2)15(5)8-3/h14-15H,6-13H2,1-5H3.
What are the key properties of 1-di(butan-2-yl)phosphorylheptane?
1-di(butan-2-yl)phosphorylheptane has a molecular weight of 260.40 g/mol, XLogP of 5.92, 10 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)phosphorylheptane is sourced from PubChem (CID 11276975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).