(5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate

C13H22O8 — CID 23199352

IUPAC(5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate
SMILESCCCCC(CC)C1OCC(OC(=O)O)(OC(=O)O)CO1
InChIInChI=1S/C13H22O8/c1-3-5-6-9(4-2)10-18-7-13(8-19-10,20-11(14)15)21-12(16)17/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQPOXBEYVJBGPPF-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.66
Rot. Bonds7

About (5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate

(5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate (PubChem CID 23199352) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is (5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate
PubChem CID23199352
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Name(5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate
SMILESCCCCC(CC)C1OCC(OC(=O)O)(OC(=O)O)CO1
InChIInChI=1S/C13H22O8/c1-3-5-6-9(4-2)10-18-7-13(8-19-10,20-11(14)15)21-12(16)17/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQPOXBEYVJBGPPF-UHFFFAOYSA-N
XLogP2.66
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate
CID 23199359
2-heptan-3-yl-1,3-dioxepane
CID 71392815
2-ethylhexyl 11-(1,3,5-trioxan-2-yl)henicosanoate
CID 174899861
4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22105851
2-dodecan-5-yl-1,3-dioxane
CID 174238614
4,5-dimethyl-2-pentan-3-yl-1,3-dioxolane;2-heptan-3-yl-4,5-dimethyl-1,3-dioxolane
CID 160595612
4-(2,4-diethyloctyl)-2-(5,7-diethylundecan-3-yl)-4-ethyl-1,3-dioxolane
CID 140856842
2-(oxetan-3-yloxy)hexanoic acid
CID 102605290
1-(1,3-dioxolan-2-yl)pentyl acetate
CID 10058668
6-pentadecan-3-ylcycloundecane-1-carboxylic acid
CID 71129172
(2S,3R,4S,5R)-2-nonadecan-3-yloxane-3,4,5-triol
CID 70483177
(2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
CID 168787589

Frequently Asked Questions

What is the IUPAC name of (5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate?
The IUPAC name of (5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate (CID 23199352) is (5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate.
What is the SMILES notation for (5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate?
The canonical SMILES for (5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate is CCCCC(CC)C1OCC(OC(=O)O)(OC(=O)O)CO1.
What is the InChIKey of (5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate?
The InChIKey is QPOXBEYVJBGPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O8/c1-3-5-6-9(4-2)10-18-7-13(8-19-10,20-11(14)15)21-12(16)17/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of (5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate?
(5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate has a molecular weight of 306.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate is sourced from PubChem (CID 23199352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).