tris(3-methoxyheptan-4-yl) phosphate

C24H51O7P — CID 154210175

IUPACtris(3-methoxyheptan-4-yl) phosphate
SMILESCCCC(OP(=O)(OC(CCC)C(CC)OC)OC(CCC)C(CC)OC)C(CC)OC
InChIInChI=1S/C24H51O7P/c1-10-16-22(19(13-4)26-7)29-32(25,30-23(17-11-2)20(14-5)27-8)31-24(18-12-3)21(15-6)28-9/h19-24H,10-18H2,1-9H3
InChIKeyUKWVCVXZCZPVDA-UHFFFAOYSA-N
MW482.64 g/mol
LogP6.93
Rot. Bonds21

About tris(3-methoxyheptan-4-yl) phosphate

tris(3-methoxyheptan-4-yl) phosphate (PubChem CID 154210175) has the molecular formula C24H51O7P and a molecular weight of 482.64 g/mol. Its IUPAC name is tris(3-methoxyheptan-4-yl) phosphate.

Molecular Properties

Compound Nametris(3-methoxyheptan-4-yl) phosphate
PubChem CID154210175
Molecular FormulaC24H51O7P
Molecular Weight482.64 g/mol
Exact Mass482.34
IUPAC Nametris(3-methoxyheptan-4-yl) phosphate
SMILESCCCC(OP(=O)(OC(CCC)C(CC)OC)OC(CCC)C(CC)OC)C(CC)OC
InChIInChI=1S/C24H51O7P/c1-10-16-22(19(13-4)26-7)29-32(25,30-23(17-11-2)20(14-5)27-8)31-24(18-12-3)21(15-6)28-9/h19-24H,10-18H2,1-9H3
InChIKeyUKWVCVXZCZPVDA-UHFFFAOYSA-N
XLogP6.93
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trihexan-3-yl phosphate
CID 22497582
3-methoxy-2-methylhexane
CID 23384964
tris(1-hydroxybutyl) phosphate
CID 88625136
3-methoxyheptan-4-ol
CID 54045994
1,5-dimethoxy-3-methyloctan-4-amine
CID 116718705
(3R)-3,4-dimethylheptane
CID 59819300
trioctan-3-yl phosphate
CID 22497520
N-(3-methoxyheptan-4-yl)methanimine
CID 155199608
(3R)-4-methoxy-3-propylhexan-1-ol
CID 89361343
3-methylheptan-4-ylphosphane
CID 178108210
tributan-2-yl phosphate
CID 11482502
(3S)-1,2,3-trimethoxypentane
CID 167509153

Frequently Asked Questions

What is the IUPAC name of tris(3-methoxyheptan-4-yl) phosphate?
The IUPAC name of tris(3-methoxyheptan-4-yl) phosphate (CID 154210175) is tris(3-methoxyheptan-4-yl) phosphate.
What is the SMILES notation for tris(3-methoxyheptan-4-yl) phosphate?
The canonical SMILES for tris(3-methoxyheptan-4-yl) phosphate is CCCC(OP(=O)(OC(CCC)C(CC)OC)OC(CCC)C(CC)OC)C(CC)OC.
What is the InChIKey of tris(3-methoxyheptan-4-yl) phosphate?
The InChIKey is UKWVCVXZCZPVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O7P/c1-10-16-22(19(13-4)26-7)29-32(25,30-23(17-11-2)20(14-5)27-8)31-24(18-12-3)21(15-6)28-9/h19-24H,10-18H2,1-9H3.
What are the key properties of tris(3-methoxyheptan-4-yl) phosphate?
tris(3-methoxyheptan-4-yl) phosphate has a molecular weight of 482.64 g/mol, XLogP of 6.93, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-methoxyheptan-4-yl) phosphate is sourced from PubChem (CID 154210175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).