(3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate

C16H24O7 — CID 87860580

IUPAC(3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate
SMILESCCCc1c(OC(=O)O)c(O)c(OCC)c(OCC)c1OCC
InChIInChI=1S/C16H24O7/c1-5-9-10-12(23-16(18)19)11(17)14(21-7-3)15(22-8-4)13(10)20-6-2/h17H,5-9H2,1-4H3,(H,18,19)
InChIKeyWFEQZRALNKJUFG-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.60
Rot. Bonds9

About (3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate

(3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate (PubChem CID 87860580) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is (3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate
PubChem CID87860580
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate
SMILESCCCc1c(OC(=O)O)c(O)c(OCC)c(OCC)c1OCC
InChIInChI=1S/C16H24O7/c1-5-9-10-12(23-16(18)19)11(17)14(21-7-3)15(22-8-4)13(10)20-6-2/h17H,5-9H2,1-4H3,(H,18,19)
InChIKeyWFEQZRALNKJUFG-UHFFFAOYSA-N
XLogP3.60
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
CID 87859625
[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860337
(2-hydroxy-6-nonyl-3,4,5-trioctoxyphenyl) hydrogen carbonate
CID 87860771
(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
CID 87860048
(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87859536
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
(2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate
CID 87859133
(2,3-diethoxy-6-hydroxy-4,5-dimethylphenyl) hydrogen carbonate
CID 87859446
(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87860357

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate?
The IUPAC name of (3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate (CID 87860580) is (3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate.
What is the SMILES notation for (3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate?
The canonical SMILES for (3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate is CCCc1c(OC(=O)O)c(O)c(OCC)c(OCC)c1OCC.
What is the InChIKey of (3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate?
The InChIKey is WFEQZRALNKJUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-5-9-10-12(23-16(18)19)11(17)14(21-7-3)15(22-8-4)13(10)20-6-2/h17H,5-9H2,1-4H3,(H,18,19).
What are the key properties of (3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate?
(3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate has a molecular weight of 328.36 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate is sourced from PubChem (CID 87860580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).