[(1S)-1-hydroxyhex-2-enyl]phosphonic acid

C6H13O4P — CID 173184084

IUPAC[(1S)-1-hydroxyhex-2-enyl]phosphonic acid
SMILESCCCC=C[C@@H](O)P(=O)(O)O
InChIInChI=1S/C6H13O4P/c1-2-3-4-5-6(7)11(8,9)10/h4-7H,2-3H2,1H3,(H2,8,9,10)/t6-/m0/s1
InChIKeyQWGLEKQJSYJARV-LURJTMIESA-N
MW180.14 g/mol
LogP0.84
Rot. Bonds4

About [(1S)-1-hydroxyhex-2-enyl]phosphonic acid

[(1S)-1-hydroxyhex-2-enyl]phosphonic acid (PubChem CID 173184084) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is [(1S)-1-hydroxyhex-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(1S)-1-hydroxyhex-2-enyl]phosphonic acid
PubChem CID173184084
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name[(1S)-1-hydroxyhex-2-enyl]phosphonic acid
SMILESCCCC=C[C@@H](O)P(=O)(O)O
InChIInChI=1S/C6H13O4P/c1-2-3-4-5-6(7)11(8,9)10/h4-7H,2-3H2,1H3,(H2,8,9,10)/t6-/m0/s1
InChIKeyQWGLEKQJSYJARV-LURJTMIESA-N
XLogP0.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 50.84
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

[(E)-hex-2-enyl]phosphonic acid
CID 101410418
pent-1-enylphosphonic acid
CID 54140925
4-hydroxynon-5-en-2-one
CID 71379683
(E)-1-methoxyhex-2-en-1-ol
CID 130131054
4-methylnon-5-en-2-ol
CID 90726696
(E)-3-bromooct-4-ene
CID 88754866
(5E)-nona-1,5-dien-4-ol
CID 10931514
(2Z,5Z)-4-methylnona-2,5-diene
CID 144517565
(E,2S)-2-methylhept-3-enal
CID 124565519
2-aminooct-4-ene-1,3-diol
CID 56625558
(Z)-2-propylhept-3-enoic acid
CID 156873646
(4E,7Z)-5-fluoroundeca-4,7-dien-6-ol
CID 58305104

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxyhex-2-enyl]phosphonic acid?
The IUPAC name of [(1S)-1-hydroxyhex-2-enyl]phosphonic acid (CID 173184084) is [(1S)-1-hydroxyhex-2-enyl]phosphonic acid.
What is the SMILES notation for [(1S)-1-hydroxyhex-2-enyl]phosphonic acid?
The canonical SMILES for [(1S)-1-hydroxyhex-2-enyl]phosphonic acid is CCCC=C[C@@H](O)P(=O)(O)O.
What is the InChIKey of [(1S)-1-hydroxyhex-2-enyl]phosphonic acid?
The InChIKey is QWGLEKQJSYJARV-LURJTMIESA-N. The full InChI is InChI=1S/C6H13O4P/c1-2-3-4-5-6(7)11(8,9)10/h4-7H,2-3H2,1H3,(H2,8,9,10)/t6-/m0/s1.
What are the key properties of [(1S)-1-hydroxyhex-2-enyl]phosphonic acid?
[(1S)-1-hydroxyhex-2-enyl]phosphonic acid has a molecular weight of 180.14 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxyhex-2-enyl]phosphonic acid is sourced from PubChem (CID 173184084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).