pentan-3-yl phenyl hydrogen phosphate

C11H17O4P — CID 175461995

IUPACpentan-3-yl phenyl hydrogen phosphate
SMILESCCC(CC)OP(=O)(O)Oc1ccccc1
InChIInChI=1S/C11H17O4P/c1-3-10(4-2)14-16(12,13)15-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,12,13)
InChIKeyFZZPABQKOWZRIV-UHFFFAOYSA-N
MW244.23 g/mol
LogP3.37
Rot. Bonds6

About pentan-3-yl phenyl hydrogen phosphate

pentan-3-yl phenyl hydrogen phosphate (PubChem CID 175461995) has the molecular formula C11H17O4P and a molecular weight of 244.23 g/mol. Its IUPAC name is pentan-3-yl phenyl hydrogen phosphate.

Molecular Properties

Compound Namepentan-3-yl phenyl hydrogen phosphate
PubChem CID175461995
Molecular FormulaC11H17O4P
Molecular Weight244.23 g/mol
Exact Mass244.09
IUPAC Namepentan-3-yl phenyl hydrogen phosphate
SMILESCCC(CC)OP(=O)(O)Oc1ccccc1
InChIInChI=1S/C11H17O4P/c1-3-10(4-2)14-16(12,13)15-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,12,13)
InChIKeyFZZPABQKOWZRIV-UHFFFAOYSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentan-3-yl phenyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
chloroform;diphenyl hydrogen phosphate
CID 174899919
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
hydroxy phenyl hydrogen phosphate
CID 19103302
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
[hydroxy(phenoxy)phosphoryl] acetate
CID 10198286
hexyl phenyl hydrogen phosphate
CID 66863526
[hydroxy(phenoxy)phosphoryl]oxidanium
CID 102269872
phenoxy phenyl hydrogen phosphate
CID 172853202

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl phenyl hydrogen phosphate?
The IUPAC name of pentan-3-yl phenyl hydrogen phosphate (CID 175461995) is pentan-3-yl phenyl hydrogen phosphate.
What is the SMILES notation for pentan-3-yl phenyl hydrogen phosphate?
The canonical SMILES for pentan-3-yl phenyl hydrogen phosphate is CCC(CC)OP(=O)(O)Oc1ccccc1.
What is the InChIKey of pentan-3-yl phenyl hydrogen phosphate?
The InChIKey is FZZPABQKOWZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O4P/c1-3-10(4-2)14-16(12,13)15-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,12,13).
What are the key properties of pentan-3-yl phenyl hydrogen phosphate?
pentan-3-yl phenyl hydrogen phosphate has a molecular weight of 244.23 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl phenyl hydrogen phosphate is sourced from PubChem (CID 175461995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).