9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate

C13H26O9P2 — CID 150866761

IUPAC9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCCCCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H26O9P2/c1-2-10-13(14)20-11-8-6-4-3-5-7-9-12-21-24(18,19)22-23(15,16)17/h2,10H,3-9,11-12H2,1H3,(H,18,19)(H2,15,16,17)
InChIKeyKTFFYNMPNJAZRM-UHFFFAOYSA-N
MW388.29 g/mol
LogP3.06
Rot. Bonds14

About 9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate

9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate (PubChem CID 150866761) has the molecular formula C13H26O9P2 and a molecular weight of 388.29 g/mol. Its IUPAC name is 9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate.

Molecular Properties

Compound Name9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate
PubChem CID150866761
Molecular FormulaC13H26O9P2
Molecular Weight388.29 g/mol
Exact Mass388.11
IUPAC Name9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate
SMILESCC=CC(=O)OCCCCCCCCCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H26O9P2/c1-2-10-13(14)20-11-8-6-4-3-5-7-9-12-21-24(18,19)22-23(15,16)17/h2,10H,3-9,11-12H2,1H3,(H,18,19)(H2,15,16,17)
InChIKeyKTFFYNMPNJAZRM-UHFFFAOYSA-N
XLogP3.06
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
dodecyl (E)-but-2-enoate
CID 5462914
9-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxynonyl prop-2-enoate
CID 138489892
2-but-2-enoyloxyethylphosphonic acid
CID 73432329
butyl phosphono hydrogen phosphate
CID 22278195
10-[hydroxy(methoxy)phosphoryl]oxydecyl prop-2-enoate
CID 140975270
8-trichlorosilyloctyl but-2-enoate
CID 174105922
11-trimethoxysilylundecyl but-2-enoate
CID 141363372
7-trichlorosilylheptyl but-2-enoate
CID 174106010
13-trichlorosilyltridecyl but-2-enoate
CID 174106076
14-trichlorosilyltetradecyl but-2-enoate
CID 174106042
sodium;hydride;6-oxohexyl phosphono hydrogen phosphate
CID 174569917

Frequently Asked Questions

What is the IUPAC name of 9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate?
The IUPAC name of 9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate (CID 150866761) is 9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate.
What is the SMILES notation for 9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate?
The canonical SMILES for 9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate is CC=CC(=O)OCCCCCCCCCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate?
The InChIKey is KTFFYNMPNJAZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O9P2/c1-2-10-13(14)20-11-8-6-4-3-5-7-9-12-21-24(18,19)22-23(15,16)17/h2,10H,3-9,11-12H2,1H3,(H,18,19)(H2,15,16,17).
What are the key properties of 9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate?
9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate has a molecular weight of 388.29 g/mol, XLogP of 3.06, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate is sourced from PubChem (CID 150866761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).