[(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate

C39H73O8P — CID 174743172

IUPAC[(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(C(=O)CCCCCCC/C=C/CCCCCCCC)C(O)COP(=O)(O)O
InChIInChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)39(37(41)35-46-48(43,44)45)47-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,39,41H,3-16,21-35H2,1-2H3,(H2,43,44,45)/b19-17+,20-18+
InChIKeyRNQPWYOXJZDCRY-XPWSMXQVSA-N
MW700.98 g/mol
LogP11.01
Rot. Bonds36

About [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate

[(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate (PubChem CID 174743172) has the molecular formula C39H73O8P and a molecular weight of 700.98 g/mol. Its IUPAC name is [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate
PubChem CID174743172
Molecular FormulaC39H73O8P
Molecular Weight700.98 g/mol
Exact Mass700.50
IUPAC Name[(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(C(=O)CCCCCCC/C=C/CCCCCCCC)C(O)COP(=O)(O)O
InChIInChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)39(37(41)35-46-48(43,44)45)47-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,39,41H,3-16,21-35H2,1-2H3,(H2,43,44,45)/b19-17+,20-18+
InChIKeyRNQPWYOXJZDCRY-XPWSMXQVSA-N
XLogP11.01
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 511.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate with MolForge

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Related Compounds

[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
(1-nonanoyloxy-3-phosphonooxypropan-2-yl) (Z)-tridec-9-enoate
CID 138247364
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-henicos-11-enoate
CID 138144689
(1-octadec-11-enoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 133021650
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 71312072
[(2R)-2-[(E)-docos-13-enoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate
CID 134756261
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138268931
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-icos-11-enoate
CID 131821977
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134746381
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138159754
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 52928919
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
CID 138248355

Frequently Asked Questions

What is the IUPAC name of [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate?
The IUPAC name of [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate (CID 174743172) is [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate.
What is the SMILES notation for [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate?
The canonical SMILES for [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(C(=O)CCCCCCC/C=C/CCCCCCCC)C(O)COP(=O)(O)O.
What is the InChIKey of [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate?
The InChIKey is RNQPWYOXJZDCRY-XPWSMXQVSA-N. The full InChI is InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)39(37(41)35-46-48(43,44)45)47-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,39,41H,3-16,21-35H2,1-2H3,(H2,43,44,45)/b19-17+,20-18+.
What are the key properties of [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate?
[(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate has a molecular weight of 700.98 g/mol, XLogP of 11.01, 36 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 174743172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).