dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate

C21H33O5P — CID 20545976

IUPACdihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate
SMILESCCCCCCOP(=O)(OCCCCCC)Oc1cccc2c1C(=O)CC2
InChIInChI=1S/C21H33O5P/c1-3-5-7-9-16-24-27(23,25-17-10-8-6-4-2)26-20-13-11-12-18-14-15-19(22)21(18)20/h11-13H,3-10,14-17H2,1-2H3
InChIKeyUZQPJRJVXHLNSV-UHFFFAOYSA-N
MW396.46 g/mol
LogP6.50
Rot. Bonds14

About dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate

dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate (PubChem CID 20545976) has the molecular formula C21H33O5P and a molecular weight of 396.46 g/mol. Its IUPAC name is dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate.

Molecular Properties

Compound Namedihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate
PubChem CID20545976
Molecular FormulaC21H33O5P
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Namedihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate
SMILESCCCCCCOP(=O)(OCCCCCC)Oc1cccc2c1C(=O)CC2
InChIInChI=1S/C21H33O5P/c1-3-5-7-9-16-24-27(23,25-17-10-8-6-4-2)26-20-13-11-12-18-14-15-19(22)21(18)20/h11-13H,3-10,14-17H2,1-2H3
InChIKeyUZQPJRJVXHLNSV-UHFFFAOYSA-N
XLogP6.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

heptyl pentyl phenyl phosphate
CID 21454681
hexyl diphenyl phosphate
CID 13389453
didodecyl (4-methylphenyl) phosphate
CID 22637276
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
bis(2-methylphenyl) nonoxy phosphate
CID 175883940
dibutyl (2-propan-2-ylphenyl) phosphate
CID 68581735
(2-butylphenyl) octyl phenyl phosphate
CID 70581057
bis(2,4-dibromophenyl) pentyl phosphate
CID 19884322
bis(2,4-ditert-butylphenyl) octyl phosphate
CID 159721323
alumane;trioctyl phosphate
CID 175071420
potassium tris-decyl phosphate
CID 21118666

Frequently Asked Questions

What is the IUPAC name of dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate?
The IUPAC name of dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate (CID 20545976) is dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate.
What is the SMILES notation for dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate?
The canonical SMILES for dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate is CCCCCCOP(=O)(OCCCCCC)Oc1cccc2c1C(=O)CC2.
What is the InChIKey of dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate?
The InChIKey is UZQPJRJVXHLNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33O5P/c1-3-5-7-9-16-24-27(23,25-17-10-8-6-4-2)26-20-13-11-12-18-14-15-19(22)21(18)20/h11-13H,3-10,14-17H2,1-2H3.
What are the key properties of dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate?
dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate has a molecular weight of 396.46 g/mol, XLogP of 6.50, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (3-oxo-1,2-dihydroinden-4-yl) phosphate is sourced from PubChem (CID 20545976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).