1-di(propan-2-yl)phosphorylhexane

C12H27OP — CID 118005935

IUPAC1-di(propan-2-yl)phosphorylhexane
SMILESCCCCCCP(=O)(C(C)C)C(C)C
InChIInChI=1S/C12H27OP/c1-6-7-8-9-10-14(13,11(2)3)12(4)5/h11-12H,6-10H2,1-5H3
InChIKeyJOADUZBIKKNGNT-UHFFFAOYSA-N
MW218.32 g/mol
LogP4.75
Rot. Bonds7

About 1-di(propan-2-yl)phosphorylhexane

1-di(propan-2-yl)phosphorylhexane (PubChem CID 118005935) has the molecular formula C12H27OP and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-di(propan-2-yl)phosphorylhexane.

Molecular Properties

Compound Name1-di(propan-2-yl)phosphorylhexane
PubChem CID118005935
Molecular FormulaC12H27OP
Molecular Weight218.32 g/mol
Exact Mass218.18
IUPAC Name1-di(propan-2-yl)phosphorylhexane
SMILESCCCCCCP(=O)(C(C)C)C(C)C
InChIInChI=1S/C12H27OP/c1-6-7-8-9-10-14(13,11(2)3)12(4)5/h11-12H,6-10H2,1-5H3
InChIKeyJOADUZBIKKNGNT-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 54.75
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)phosphoryloctane;phosphane;hydrate
CID 163644954
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-di(butan-2-yl)phosphorylpentane;phosphane;hydrate
CID 163537674
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
dioxido-oxo-tridecyl-λ5-phosphane
CID 23340102
1-[amino(octyl)phosphoryl]octane
CID 87396731

Frequently Asked Questions

What is the IUPAC name of 1-di(propan-2-yl)phosphorylhexane?
The IUPAC name of 1-di(propan-2-yl)phosphorylhexane (CID 118005935) is 1-di(propan-2-yl)phosphorylhexane.
What is the SMILES notation for 1-di(propan-2-yl)phosphorylhexane?
The canonical SMILES for 1-di(propan-2-yl)phosphorylhexane is CCCCCCP(=O)(C(C)C)C(C)C.
What is the InChIKey of 1-di(propan-2-yl)phosphorylhexane?
The InChIKey is JOADUZBIKKNGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27OP/c1-6-7-8-9-10-14(13,11(2)3)12(4)5/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-di(propan-2-yl)phosphorylhexane?
1-di(propan-2-yl)phosphorylhexane has a molecular weight of 218.32 g/mol, XLogP of 4.75, 7 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)phosphorylhexane is sourced from PubChem (CID 118005935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).