dihexyl 2-methylpentan-3-yl phosphate

C18H39O4P — CID 90947850

IUPACdihexyl 2-methylpentan-3-yl phosphate
SMILESCCCCCCOP(=O)(OCCCCCC)OC(CC)C(C)C
InChIInChI=1S/C18H39O4P/c1-6-9-11-13-15-20-23(19,21-16-14-12-10-7-2)22-18(8-3)17(4)5/h17-18H,6-16H2,1-5H3
InChIKeyQQVYCUUJUXQHFD-UHFFFAOYSA-N
MW350.48 g/mol
LogP6.74
Rot. Bonds16

About dihexyl 2-methylpentan-3-yl phosphate

dihexyl 2-methylpentan-3-yl phosphate (PubChem CID 90947850) has the molecular formula C18H39O4P and a molecular weight of 350.48 g/mol. Its IUPAC name is dihexyl 2-methylpentan-3-yl phosphate.

Molecular Properties

Compound Namedihexyl 2-methylpentan-3-yl phosphate
PubChem CID90947850
Molecular FormulaC18H39O4P
Molecular Weight350.48 g/mol
Exact Mass350.26
IUPAC Namedihexyl 2-methylpentan-3-yl phosphate
SMILESCCCCCCOP(=O)(OCCCCCC)OC(CC)C(C)C
InChIInChI=1S/C18H39O4P/c1-6-9-11-13-15-20-23(19,21-16-14-12-10-7-2)22-18(8-3)17(4)5/h17-18H,6-16H2,1-5H3
InChIKeyQQVYCUUJUXQHFD-UHFFFAOYSA-N
XLogP6.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 56.74
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
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
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
dibutyl 3-methylbutan-2-yl phosphate
CID 58096999
azane;bis(4-methylpentyl) octadecyl phosphate
CID 175249192
butan-2-yl octyl phosphate;zinc
CID 160789065
bis(2-methylpropyl) pentyl phosphate
CID 54560421

Frequently Asked Questions

What is the IUPAC name of dihexyl 2-methylpentan-3-yl phosphate?
The IUPAC name of dihexyl 2-methylpentan-3-yl phosphate (CID 90947850) is dihexyl 2-methylpentan-3-yl phosphate.
What is the SMILES notation for dihexyl 2-methylpentan-3-yl phosphate?
The canonical SMILES for dihexyl 2-methylpentan-3-yl phosphate is CCCCCCOP(=O)(OCCCCCC)OC(CC)C(C)C.
What is the InChIKey of dihexyl 2-methylpentan-3-yl phosphate?
The InChIKey is QQVYCUUJUXQHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O4P/c1-6-9-11-13-15-20-23(19,21-16-14-12-10-7-2)22-18(8-3)17(4)5/h17-18H,6-16H2,1-5H3.
What are the key properties of dihexyl 2-methylpentan-3-yl phosphate?
dihexyl 2-methylpentan-3-yl phosphate has a molecular weight of 350.48 g/mol, XLogP of 6.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2-methylpentan-3-yl phosphate is sourced from PubChem (CID 90947850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).