[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate

C22H30O7 — CID 70446708

IUPAC[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
SMILESCCCCCCC#Cc1cccc(OCCCC(COC(=O)O)COC(=O)O)c1
InChIInChI=1S/C22H30O7/c1-2-3-4-5-6-7-10-18-11-8-13-20(15-18)27-14-9-12-19(16-28-21(23)24)17-29-22(25)26/h8,11,13,15,19H,2-6,9,12,14,16-17H2,1H3,(H,23,24)(H,25,26)
InChIKeyXTZQFWSHNKVZED-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.17
Rot. Bonds13

About [2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate

[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate (PubChem CID 70446708) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is [2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
PubChem CID70446708
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
SMILESCCCCCCC#Cc1cccc(OCCCC(COC(=O)O)COC(=O)O)c1
InChIInChI=1S/C22H30O7/c1-2-3-4-5-6-7-10-18-11-8-13-20(15-18)27-14-9-12-19(16-28-21(23)24)17-29-22(25)26/h8,11,13,15,19H,2-6,9,12,14,16-17H2,1H3,(H,23,24)(H,25,26)
InChIKeyXTZQFWSHNKVZED-UHFFFAOYSA-N
XLogP5.17
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate
CID 59572119
2-(3-dodec-1-ynylphenoxy)terephthalic acid
CID 139997277
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170
butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium
CID 22420317
ethyl 4-(3-propoxyphenyl)but-3-ynoate
CID 170471569
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
2-octyldodecyl hydrogen carbonate
CID 89413986
tridec-1-ynylbenzene
CID 19991064
1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene
CID 173180854
1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene
CID 63418646

Frequently Asked Questions

What is the IUPAC name of [2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate?
The IUPAC name of [2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate (CID 70446708) is [2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate.
What is the SMILES notation for [2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate?
The canonical SMILES for [2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate is CCCCCCC#Cc1cccc(OCCCC(COC(=O)O)COC(=O)O)c1.
What is the InChIKey of [2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate?
The InChIKey is XTZQFWSHNKVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c1-2-3-4-5-6-7-10-18-11-8-13-20(15-18)27-14-9-12-19(16-28-21(23)24)17-29-22(25)26/h8,11,13,15,19H,2-6,9,12,14,16-17H2,1H3,(H,23,24)(H,25,26).
What are the key properties of [2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate?
[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate has a molecular weight of 406.48 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate is sourced from PubChem (CID 70446708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).