bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate

C48H93O12P3 — CID 160525345

IUPACbis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
SMILESCCCCCC=COP(=O)(O)OC=CCCCCC.CCCCCCC=COP(=O)(O)OC=CCCCCCC.CCCCCCCC=COP(=O)(O)OC=CCCCCCCC
InChIInChI=1S/C18H35O4P.C16H31O4P.C14H27O4P/c1-3-5-7-9-11-13-15-17-21-23(19,20)22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-17-19(15,16)18-14-12-10-8-6-4-2/h15-18H,3-14H2,1-2H3,(H,19,20);13-16H,3-12H2,1-2H3,(H,17,18);11-14H,3-10H2,1-2H3,(H,15,16)
InChIKeyQUUUMTQROSGVQB-UHFFFAOYSA-N
MW955.18 g/mol
LogP18.26
Rot. Bonds42

About bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate

bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate (PubChem CID 160525345) has the molecular formula C48H93O12P3 and a molecular weight of 955.18 g/mol. Its IUPAC name is bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
PubChem CID160525345
Molecular FormulaC48H93O12P3
Molecular Weight955.18 g/mol
Exact Mass954.59
IUPAC Namebis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
SMILESCCCCCC=COP(=O)(O)OC=CCCCCC.CCCCCCC=COP(=O)(O)OC=CCCCCCC.CCCCCCCC=COP(=O)(O)OC=CCCCCCCC
InChIInChI=1S/C18H35O4P.C16H31O4P.C14H27O4P/c1-3-5-7-9-11-13-15-17-21-23(19,20)22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-17-19(15,16)18-14-12-10-8-6-4-2/h15-18H,3-14H2,1-2H3,(H,19,20);13-16H,3-12H2,1-2H3,(H,17,18);11-14H,3-10H2,1-2H3,(H,15,16)
InChIKeyQUUUMTQROSGVQB-UHFFFAOYSA-N
XLogP18.26
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.18
LogP ≤ 518.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate?
The IUPAC name of bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate (CID 160525345) is bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate.
What is the SMILES notation for bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate?
The canonical SMILES for bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate is CCCCCC=COP(=O)(O)OC=CCCCCC.CCCCCCC=COP(=O)(O)OC=CCCCCCC.CCCCCCCC=COP(=O)(O)OC=CCCCCCCC.
What is the InChIKey of bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate?
The InChIKey is QUUUMTQROSGVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O4P.C16H31O4P.C14H27O4P/c1-3-5-7-9-11-13-15-17-21-23(19,20)22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-17-19(15,16)18-14-12-10-8-6-4-2/h15-18H,3-14H2,1-2H3,(H,19,20);13-16H,3-12H2,1-2H3,(H,17,18);11-14H,3-10H2,1-2H3,(H,15,16).
What are the key properties of bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate?
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate has a molecular weight of 955.18 g/mol, XLogP of 18.26, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate is sourced from PubChem (CID 160525345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).