2-(phosphonooxymethyl)henicos-2-enoic acid

C22H43O6P — CID 56986308

IUPAC2-(phosphonooxymethyl)henicos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC=C(COP(=O)(O)O)C(=O)O
InChIInChI=1S/C22H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(23)24)20-28-29(25,26)27/h19H,2-18,20H2,1H3,(H,23,24)(H2,25,26,27)
InChIKeyOUEAYKQODCKJHF-UHFFFAOYSA-N
MW434.55 g/mol
LogP6.76
Rot. Bonds21

About 2-(phosphonooxymethyl)henicos-2-enoic acid

2-(phosphonooxymethyl)henicos-2-enoic acid (PubChem CID 56986308) has the molecular formula C22H43O6P and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-(phosphonooxymethyl)henicos-2-enoic acid.

Molecular Properties

Compound Name2-(phosphonooxymethyl)henicos-2-enoic acid
PubChem CID56986308
Molecular FormulaC22H43O6P
Molecular Weight434.55 g/mol
Exact Mass434.28
IUPAC Name2-(phosphonooxymethyl)henicos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC=C(COP(=O)(O)O)C(=O)O
InChIInChI=1S/C22H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(23)24)20-28-29(25,26)27/h19H,2-18,20H2,1H3,(H,23,24)(H2,25,26,27)
InChIKeyOUEAYKQODCKJHF-UHFFFAOYSA-N
XLogP6.76
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(aminooxymethyl)oct-2-enoic acid
CID 150263469
(E)-2-(2-methoxyethyl)dec-2-enoic acid
CID 174791406
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
2-octadecylidenebutanedioic acid
CID 141239026
2-phosphonooxyethyl 2-methylpentadec-2-enoate
CID 57154863
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
2-nonadecylidenepropanedioic acid
CID 19832661
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] dihydrogen phosphate
CID 157438661
2-methylhentriacont-2-enoic acid
CID 141160211
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662

Frequently Asked Questions

What is the IUPAC name of 2-(phosphonooxymethyl)henicos-2-enoic acid?
The IUPAC name of 2-(phosphonooxymethyl)henicos-2-enoic acid (CID 56986308) is 2-(phosphonooxymethyl)henicos-2-enoic acid.
What is the SMILES notation for 2-(phosphonooxymethyl)henicos-2-enoic acid?
The canonical SMILES for 2-(phosphonooxymethyl)henicos-2-enoic acid is CCCCCCCCCCCCCCCCCCC=C(COP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-(phosphonooxymethyl)henicos-2-enoic acid?
The InChIKey is OUEAYKQODCKJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(23)24)20-28-29(25,26)27/h19H,2-18,20H2,1H3,(H,23,24)(H2,25,26,27).
What are the key properties of 2-(phosphonooxymethyl)henicos-2-enoic acid?
2-(phosphonooxymethyl)henicos-2-enoic acid has a molecular weight of 434.55 g/mol, XLogP of 6.76, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phosphonooxymethyl)henicos-2-enoic acid is sourced from PubChem (CID 56986308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).