trihexan-3-yl phosphate

C18H39O4P — CID 22497582

IUPACtrihexan-3-yl phosphate
SMILESCCCC(CC)OP(=O)(OC(CC)CCC)OC(CC)CCC
InChIInChI=1S/C18H39O4P/c1-7-13-16(10-4)20-23(19,21-17(11-5)14-8-2)22-18(12-6)15-9-3/h16-18H,7-15H2,1-6H3
InChIKeyMMPYQRKHDKOSNN-UHFFFAOYSA-N
MW350.48 g/mol
LogP6.88
Rot. Bonds15

About trihexan-3-yl phosphate

trihexan-3-yl phosphate (PubChem CID 22497582) has the molecular formula C18H39O4P and a molecular weight of 350.48 g/mol. Its IUPAC name is trihexan-3-yl phosphate.

Molecular Properties

Compound Nametrihexan-3-yl phosphate
PubChem CID22497582
Molecular FormulaC18H39O4P
Molecular Weight350.48 g/mol
Exact Mass350.26
IUPAC Nametrihexan-3-yl phosphate
SMILESCCCC(CC)OP(=O)(OC(CC)CCC)OC(CC)CCC
InChIInChI=1S/C18H39O4P/c1-7-13-16(10-4)20-23(19,21-17(11-5)14-8-2)22-18(12-6)15-9-3/h16-18H,7-15H2,1-6H3
InChIKeyMMPYQRKHDKOSNN-UHFFFAOYSA-N
XLogP6.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

trioctan-3-yl phosphate
CID 22497520
3-di(hexan-3-yl)phosphoryloxyhexane
CID 175211206
di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate
CID 22497722
triheptatriacontan-19-yl phosphate
CID 87670645
diheptan-4-yl hydrogen phosphate
CID 22497552
heptan-4-yl dihydrogen phosphate
CID 18763997
tris(1-hydroxybutyl) phosphate
CID 88625136
hexan-3-yloxy(oxo)phosphanium
CID 123426808
tris(3-methoxyheptan-4-yl) phosphate
CID 154210175
ethoxy ethyl hexan-3-yloxy phosphate
CID 155756142
disodium;octan-3-yl phosphate
CID 87948378
copper;octan-3-yl dihydrogen phosphate
CID 174493101

Frequently Asked Questions

What is the IUPAC name of trihexan-3-yl phosphate?
The IUPAC name of trihexan-3-yl phosphate (CID 22497582) is trihexan-3-yl phosphate.
What is the SMILES notation for trihexan-3-yl phosphate?
The canonical SMILES for trihexan-3-yl phosphate is CCCC(CC)OP(=O)(OC(CC)CCC)OC(CC)CCC.
What is the InChIKey of trihexan-3-yl phosphate?
The InChIKey is MMPYQRKHDKOSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O4P/c1-7-13-16(10-4)20-23(19,21-17(11-5)14-8-2)22-18(12-6)15-9-3/h16-18H,7-15H2,1-6H3.
What are the key properties of trihexan-3-yl phosphate?
trihexan-3-yl phosphate has a molecular weight of 350.48 g/mol, XLogP of 6.88, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trihexan-3-yl phosphate is sourced from PubChem (CID 22497582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).