5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol

C22H45O5P — CID 142683694

IUPAC5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol
SMILESCCCCCCC1COP(=O)(O)OCCCCCCCCCCCCCC1O
InChIInChI=1S/C22H45O5P/c1-2-3-4-14-17-21-20-27-28(24,25)26-19-16-13-11-9-7-5-6-8-10-12-15-18-22(21)23/h21-23H,2-20H2,1H3,(H,24,25)
InChIKeyVMNLRBZAPIFVLJ-UHFFFAOYSA-N
MW420.57 g/mol
LogP6.76
Rot. Bonds5

About 5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol

5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol (PubChem CID 142683694) has the molecular formula C22H45O5P and a molecular weight of 420.57 g/mol. Its IUPAC name is 5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol.

Molecular Properties

Compound Name5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol
PubChem CID142683694
Molecular FormulaC22H45O5P
Molecular Weight420.57 g/mol
Exact Mass420.30
IUPAC Name5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol
SMILESCCCCCCC1COP(=O)(O)OCCCCCCCCCCCCCC1O
InChIInChI=1S/C22H45O5P/c1-2-3-4-14-17-21-20-27-28(24,25)26-19-16-13-11-9-7-5-6-8-10-12-15-18-22(21)23/h21-23H,2-20H2,1H3,(H,24,25)
InChIKeyVMNLRBZAPIFVLJ-UHFFFAOYSA-N
XLogP6.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2S)-2-hexylcyclopentan-1-ol
CID 10797255
cis-(1S,2S)-2-hexylcyclopentan-1-ol
CID 10654739
acetic acid;2-pentylcyclopentan-1-ol
CID 71231001
ethyl formate;2-hexylcyclopentan-1-ol
CID 161366289
2-(2-heptoxyethyl)cyclopentan-1-ol
CID 79563672
2-cyclohexyl-5-pentylcyclopentan-1-ol
CID 22937314
2-nonylcyclopentane-1,3-diol
CID 163304158
2-tetradecyloxolane
CID 10683364
1,2-diheptylcyclopentane
CID 102061720
1-octyl-2-pentylcyclopentane
CID 170668279
1-heptyl-2-pentylcyclopentane
CID 102061725
(2R,3S)-2-octyl-3-pentyloxane
CID 20849211

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol?
The IUPAC name of 5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol (CID 142683694) is 5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol.
What is the SMILES notation for 5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol?
The canonical SMILES for 5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol is CCCCCCC1COP(=O)(O)OCCCCCCCCCCCCCC1O.
What is the InChIKey of 5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol?
The InChIKey is VMNLRBZAPIFVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45O5P/c1-2-3-4-14-17-21-20-27-28(24,25)26-19-16-13-11-9-7-5-6-8-10-12-15-18-22(21)23/h21-23H,2-20H2,1H3,(H,24,25).
What are the key properties of 5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol?
5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol has a molecular weight of 420.57 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-hydroxy-2-oxo-1,3-dioxa-2λ5-phosphacyclononadecan-6-ol is sourced from PubChem (CID 142683694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).