7-phosphonooxyheptyl benzoate

C14H21O6P — CID 139925266

IUPAC7-phosphonooxyheptyl benzoate
SMILESO=C(OCCCCCCCOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C14H21O6P/c15-14(13-9-5-4-6-10-13)19-11-7-2-1-3-8-12-20-21(16,17)18/h4-6,9-10H,1-3,7-8,11-12H2,(H2,16,17,18)
InChIKeyRTUWMJKEDKSANK-UHFFFAOYSA-N
MW316.29 g/mol
LogP2.90
Rot. Bonds10

About 7-phosphonooxyheptyl benzoate

7-phosphonooxyheptyl benzoate (PubChem CID 139925266) has the molecular formula C14H21O6P and a molecular weight of 316.29 g/mol. Its IUPAC name is 7-phosphonooxyheptyl benzoate.

Molecular Properties

Compound Name7-phosphonooxyheptyl benzoate
PubChem CID139925266
Molecular FormulaC14H21O6P
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name7-phosphonooxyheptyl benzoate
SMILESO=C(OCCCCCCCOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C14H21O6P/c15-14(13-9-5-4-6-10-13)19-11-7-2-1-3-8-12-20-21(16,17)18/h4-6,9-10H,1-3,7-8,11-12H2,(H2,16,17,18)
InChIKeyRTUWMJKEDKSANK-UHFFFAOYSA-N
XLogP2.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
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

4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 139925277
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
12-chlorododecyl benzoate
CID 89400525
hexyl benzoate
CID 23235
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate
CID 10509935
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
5-methylsulfonyloxypentyl benzoate
CID 71445685
potassium;hexadecyl benzoate;hydride
CID 174392583
12-phenyldodecyl dihydrogen phosphate
CID 70388670

Frequently Asked Questions

What is the IUPAC name of 7-phosphonooxyheptyl benzoate?
The IUPAC name of 7-phosphonooxyheptyl benzoate (CID 139925266) is 7-phosphonooxyheptyl benzoate.
What is the SMILES notation for 7-phosphonooxyheptyl benzoate?
The canonical SMILES for 7-phosphonooxyheptyl benzoate is O=C(OCCCCCCCOP(=O)(O)O)c1ccccc1.
What is the InChIKey of 7-phosphonooxyheptyl benzoate?
The InChIKey is RTUWMJKEDKSANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O6P/c15-14(13-9-5-4-6-10-13)19-11-7-2-1-3-8-12-20-21(16,17)18/h4-6,9-10H,1-3,7-8,11-12H2,(H2,16,17,18).
What are the key properties of 7-phosphonooxyheptyl benzoate?
7-phosphonooxyheptyl benzoate has a molecular weight of 316.29 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phosphonooxyheptyl benzoate is sourced from PubChem (CID 139925266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).