6-phosphonohex-4-enoic acid

C6H11O5P — CID 173274154

IUPAC6-phosphonohex-4-enoic acid
SMILESO=C(O)CCC=CCP(=O)(O)O
InChIInChI=1S/C6H11O5P/c7-6(8)4-2-1-3-5-12(9,10)11/h1,3H,2,4-5H2,(H,7,8)(H2,9,10,11)
InChIKeyLCGFSWFVCZRYBY-UHFFFAOYSA-N
MW194.12 g/mol
LogP0.59
Rot. Bonds5

About 6-phosphonohex-4-enoic acid

6-phosphonohex-4-enoic acid (PubChem CID 173274154) has the molecular formula C6H11O5P and a molecular weight of 194.12 g/mol. Its IUPAC name is 6-phosphonohex-4-enoic acid.

Molecular Properties

Compound Name6-phosphonohex-4-enoic acid
PubChem CID173274154
Molecular FormulaC6H11O5P
Molecular Weight194.12 g/mol
Exact Mass194.03
IUPAC Name6-phosphonohex-4-enoic acid
SMILESO=C(O)CCC=CCP(=O)(O)O
InChIInChI=1S/C6H11O5P/c7-6(8)4-2-1-3-5-12(9,10)11/h1,3H,2,4-5H2,(H,7,8)(H2,9,10,11)
InChIKeyLCGFSWFVCZRYBY-UHFFFAOYSA-N
XLogP0.59
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.12
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
4-phosphonobut-2-enylphosphonic acid
CID 54391538
[(E)-4-phosphonobut-2-enyl]phosphonic acid
CID 19104465
[(E)-hex-2-enyl]phosphonic acid
CID 101410418
(E)-octadec-4-enedioic acid
CID 166071490
hept-4-enoic acid;hydrochloride
CID 143782457
(E)-pentadec-4-enedioic acid
CID 156873655
5-fluoropent-4-enoic acid
CID 173120467
(E)-8-aminooct-4-enoic acid
CID 6365538
(4Z,7Z,10Z)-dodeca-4,7,10-trienoic acid
CID 88900992
(E)-10-oxodec-4-enoic acid
CID 6365679
(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid
CID 44602959

Frequently Asked Questions

What is the IUPAC name of 6-phosphonohex-4-enoic acid?
The IUPAC name of 6-phosphonohex-4-enoic acid (CID 173274154) is 6-phosphonohex-4-enoic acid.
What is the SMILES notation for 6-phosphonohex-4-enoic acid?
The canonical SMILES for 6-phosphonohex-4-enoic acid is O=C(O)CCC=CCP(=O)(O)O.
What is the InChIKey of 6-phosphonohex-4-enoic acid?
The InChIKey is LCGFSWFVCZRYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O5P/c7-6(8)4-2-1-3-5-12(9,10)11/h1,3H,2,4-5H2,(H,7,8)(H2,9,10,11).
What are the key properties of 6-phosphonohex-4-enoic acid?
6-phosphonohex-4-enoic acid has a molecular weight of 194.12 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phosphonohex-4-enoic acid is sourced from PubChem (CID 173274154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).