hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C6H15O10P3 — CID 18458042

IUPAChex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC=CCC(CC)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H15O10P3/c1-3-5-6(4-2)14-18(10,11)16-19(12,13)15-17(7,8)9/h3,6H,1,4-5H2,2H3,(H,10,11)(H,12,13)(H2,7,8,9)
InChIKeyVDKLKDDAXYLNLP-UHFFFAOYSA-N
MW340.10 g/mol
LogP1.68
Rot. Bonds9

About hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 18458042) has the molecular formula C6H15O10P3 and a molecular weight of 340.10 g/mol. Its IUPAC name is hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Namehex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID18458042
Molecular FormulaC6H15O10P3
Molecular Weight340.10 g/mol
Exact Mass339.99
IUPAC Namehex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC=CCC(CC)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H15O10P3/c1-3-5-6(4-2)14-18(10,11)16-19(12,13)15-17(7,8)9/h3,6H,1,4-5H2,2H3,(H,10,11)(H,12,13)(H2,7,8,9)
InChIKeyVDKLKDDAXYLNLP-UHFFFAOYSA-N
XLogP1.68
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 18458042) is hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is C=CCC(CC)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is VDKLKDDAXYLNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O10P3/c1-3-5-6(4-2)14-18(10,11)16-19(12,13)15-17(7,8)9/h3,6H,1,4-5H2,2H3,(H,10,11)(H,12,13)(H2,7,8,9).
What are the key properties of hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 340.10 g/mol, XLogP of 1.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 18458042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).