benzyl 6-phosphonooxyhexanoate

C13H19O6P — CID 156534469

IUPACbenzyl 6-phosphonooxyhexanoate
SMILESO=C(CCCCCOP(=O)(O)O)OCc1ccccc1
InChIInChI=1S/C13H19O6P/c14-13(18-11-12-7-3-1-4-8-12)9-5-2-6-10-19-20(15,16)17/h1,3-4,7-8H,2,5-6,9-11H2,(H2,15,16,17)
InChIKeyWQWVVSMYKMEADD-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.40
Rot. Bonds9

About benzyl 6-phosphonooxyhexanoate

benzyl 6-phosphonooxyhexanoate (PubChem CID 156534469) has the molecular formula C13H19O6P and a molecular weight of 302.26 g/mol. Its IUPAC name is benzyl 6-phosphonooxyhexanoate.

Molecular Properties

Compound Namebenzyl 6-phosphonooxyhexanoate
PubChem CID156534469
Molecular FormulaC13H19O6P
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Namebenzyl 6-phosphonooxyhexanoate
SMILESO=C(CCCCCOP(=O)(O)O)OCc1ccccc1
InChIInChI=1S/C13H19O6P/c14-13(18-11-12-7-3-1-4-8-12)9-5-2-6-10-19-20(15,16)17/h1,3-4,7-8H,2,5-6,9-11H2,(H2,15,16,17)
InChIKeyWQWVVSMYKMEADD-UHFFFAOYSA-N
XLogP2.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.40
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

benzyl 5-aminooxypentanoate
CID 71521535
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
(3-oxo-3-phenylmethoxypropoxy)phosphonamidic acid
CID 154500880
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674
12-phenyldodecyl dihydrogen phosphate
CID 70388670
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701

Frequently Asked Questions

What is the IUPAC name of benzyl 6-phosphonooxyhexanoate?
The IUPAC name of benzyl 6-phosphonooxyhexanoate (CID 156534469) is benzyl 6-phosphonooxyhexanoate.
What is the SMILES notation for benzyl 6-phosphonooxyhexanoate?
The canonical SMILES for benzyl 6-phosphonooxyhexanoate is O=C(CCCCCOP(=O)(O)O)OCc1ccccc1.
What is the InChIKey of benzyl 6-phosphonooxyhexanoate?
The InChIKey is WQWVVSMYKMEADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O6P/c14-13(18-11-12-7-3-1-4-8-12)9-5-2-6-10-19-20(15,16)17/h1,3-4,7-8H,2,5-6,9-11H2,(H2,15,16,17).
What are the key properties of benzyl 6-phosphonooxyhexanoate?
benzyl 6-phosphonooxyhexanoate has a molecular weight of 302.26 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-phosphonooxyhexanoate is sourced from PubChem (CID 156534469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).