diheptyl hexyl phosphate

C20H43O4P — CID 175578950

IUPACdiheptyl hexyl phosphate
SMILESCCCCCCCOP(=O)(OCCCCCC)OCCCCCCC
InChIInChI=1S/C20H43O4P/c1-4-7-10-13-16-19-23-25(21,22-18-15-12-9-6-3)24-20-17-14-11-8-5-2/h4-20H2,1-3H3
InChIKeyVHOIGZYEYRRQAG-UHFFFAOYSA-N
MW378.53 g/mol
LogP7.67
Rot. Bonds20

About diheptyl hexyl phosphate

diheptyl hexyl phosphate (PubChem CID 175578950) has the molecular formula C20H43O4P and a molecular weight of 378.53 g/mol. Its IUPAC name is diheptyl hexyl phosphate.

Molecular Properties

Compound Namediheptyl hexyl phosphate
PubChem CID175578950
Molecular FormulaC20H43O4P
Molecular Weight378.53 g/mol
Exact Mass378.29
IUPAC Namediheptyl hexyl phosphate
SMILESCCCCCCCOP(=O)(OCCCCCC)OCCCCCCC
InChIInChI=1S/C20H43O4P/c1-4-7-10-13-16-19-23-25(21,22-18-15-12-9-6-3)24-20-17-14-11-8-5-2/h4-20H2,1-3H3
InChIKeyVHOIGZYEYRRQAG-UHFFFAOYSA-N
XLogP7.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dodecyl dioctyl phosphate
CID 57134013
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
diheptyl propyl phosphate
CID 22497721
azane;didodecyl ethyl phosphate
CID 170436215
tris(3-pentadecoxypropyl) phosphate
CID 126525532
bis(2-bromoethyl) undecyl phosphate
CID 54074292
2-hydroxyethyl ditridecyl phosphate
CID 86141691
decyl 2-hydroxyethyl propyl phosphate
CID 151935129

Frequently Asked Questions

What is the IUPAC name of diheptyl hexyl phosphate?
The IUPAC name of diheptyl hexyl phosphate (CID 175578950) is diheptyl hexyl phosphate.
What is the SMILES notation for diheptyl hexyl phosphate?
The canonical SMILES for diheptyl hexyl phosphate is CCCCCCCOP(=O)(OCCCCCC)OCCCCCCC.
What is the InChIKey of diheptyl hexyl phosphate?
The InChIKey is VHOIGZYEYRRQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O4P/c1-4-7-10-13-16-19-23-25(21,22-18-15-12-9-6-3)24-20-17-14-11-8-5-2/h4-20H2,1-3H3.
What are the key properties of diheptyl hexyl phosphate?
diheptyl hexyl phosphate has a molecular weight of 378.53 g/mol, XLogP of 7.67, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl hexyl phosphate is sourced from PubChem (CID 175578950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).