[(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate

C21H39O7P — CID 87457223

IUPAC[(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OP(=O)(O)O)C(=O)CO
InChIInChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(20(24)18-22)28-29(25,26)27/h9-10,21-22H,2-8,11-18H2,1H3,(H2,25,26,27)/b10-9-
InChIKeyYHWDTKHRCSGPBA-KTKRTIGZSA-N
MW434.51 g/mol
LogP4.63
Rot. Bonds20

About [(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate

[(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate (PubChem CID 87457223) has the molecular formula C21H39O7P and a molecular weight of 434.51 g/mol. Its IUPAC name is [(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate
PubChem CID87457223
Molecular FormulaC21H39O7P
Molecular Weight434.51 g/mol
Exact Mass434.24
IUPAC Name[(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OP(=O)(O)O)C(=O)CO
InChIInChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(20(24)18-22)28-29(25,26)27/h9-10,21-22H,2-8,11-18H2,1H3,(H2,25,26,27)/b10-9-
InChIKeyYHWDTKHRCSGPBA-KTKRTIGZSA-N
XLogP4.63
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate
CID 118002469
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
phosphono docos-13-enoate
CID 173153244
1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride
CID 173048123
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
(octadec-9-enoylamino) dihydrogen phosphate
CID 173324708
di(octadec-9-enoyl)phosphinic acid
CID 173143631
(Z)-hexadec-9-enoic acid;phosphoric acid
CID 155410980
bis((Z)-octadec-9-enoic acid);phosphoric acid
CID 175722517
octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol
CID 173351847
[[(Z)-hexadec-9-enoyl]oxy-hydroxyphosphoryl] (Z)-hexadec-9-enoate
CID 10057255
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate?
The IUPAC name of [(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate (CID 87457223) is [(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate?
The canonical SMILES for [(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)C(OP(=O)(O)O)C(=O)CO.
What is the InChIKey of [(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate?
The InChIKey is YHWDTKHRCSGPBA-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(20(24)18-22)28-29(25,26)27/h9-10,21-22H,2-8,11-18H2,1H3,(H2,25,26,27)/b10-9-.
What are the key properties of [(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate?
[(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate has a molecular weight of 434.51 g/mol, XLogP of 4.63, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate is sourced from PubChem (CID 87457223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).