(4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate

C26H43O4P — CID 102017739

IUPAC(4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate
SMILESC=Cc1ccc(OP(=O)(O)OCCCCCCCC/C=C\CCCCCCCC)cc1
InChIInChI=1S/C26H43O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-26-22-20-25(4-2)21-23-26/h4,11-12,20-23H,2-3,5-10,13-19,24H2,1H3,(H,27,28)/b12-11-
InChIKeyOQFRWFBCMRJIMH-QXMHVHEDSA-N
MW450.60 g/mol
LogP8.86
Rot. Bonds20

About (4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate

(4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate (PubChem CID 102017739) has the molecular formula C26H43O4P and a molecular weight of 450.60 g/mol. Its IUPAC name is (4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate.

Molecular Properties

Compound Name(4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate
PubChem CID102017739
Molecular FormulaC26H43O4P
Molecular Weight450.60 g/mol
Exact Mass450.29
IUPAC Name(4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate
SMILESC=Cc1ccc(OP(=O)(O)OCCCCCCCC/C=C\CCCCCCCC)cc1
InChIInChI=1S/C26H43O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-26-22-20-25(4-2)21-23-26/h4,11-12,20-23H,2-3,5-10,13-19,24H2,1H3,(H,27,28)/b12-11-
InChIKeyOQFRWFBCMRJIMH-QXMHVHEDSA-N
XLogP8.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate
CID 54607997
10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate
CID 101470818
hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
1-ethenyl-4-undecoxybenzene
CID 174770051
1-ethenyl-4-henicosoxybenzene
CID 174769675
2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
CID 132511786
10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
CID 132916150
[(Z)-octadec-9-enoxy]-phenylphosphinic acid
CID 175578268
butyl heptyl hydrogen phosphate
CID 86151412

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate?
The IUPAC name of (4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate (CID 102017739) is (4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate.
What is the SMILES notation for (4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate?
The canonical SMILES for (4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate is C=Cc1ccc(OP(=O)(O)OCCCCCCCC/C=C\CCCCCCCC)cc1.
What is the InChIKey of (4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate?
The InChIKey is OQFRWFBCMRJIMH-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H43O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-26-22-20-25(4-2)21-23-26/h4,11-12,20-23H,2-3,5-10,13-19,24H2,1H3,(H,27,28)/b12-11-.
What are the key properties of (4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate?
(4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate has a molecular weight of 450.60 g/mol, XLogP of 8.86, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate is sourced from PubChem (CID 102017739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).