(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate

C19H30O5 — CID 87859536

IUPAC(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate
SMILESCCCOc1c(CCC)c(CCC)c(CCC)c(O)c1OC(=O)O
InChIInChI=1S/C19H30O5/c1-5-9-13-14(10-6-2)16(20)18(24-19(21)22)17(23-12-8-4)15(13)11-7-3/h20H,5-12H2,1-4H3,(H,21,22)
InChIKeyBZRZDROSEULWCI-UHFFFAOYSA-N
MW338.44 g/mol
LogP5.10
Rot. Bonds10

About (2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate

(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate (PubChem CID 87859536) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate
PubChem CID87859536
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate
SMILESCCCOc1c(CCC)c(CCC)c(CCC)c(O)c1OC(=O)O
InChIInChI=1S/C19H30O5/c1-5-9-13-14(10-6-2)16(20)18(24-19(21)22)17(23-12-8-4)15(13)11-7-3/h20H,5-12H2,1-4H3,(H,21,22)
InChIKeyBZRZDROSEULWCI-UHFFFAOYSA-N
XLogP5.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.44
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate (CID 87859536) is (2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate is CCCOc1c(CCC)c(CCC)c(CCC)c(O)c1OC(=O)O.
What is the InChIKey of (2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate?
The InChIKey is BZRZDROSEULWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-5-9-13-14(10-6-2)16(20)18(24-19(21)22)17(23-12-8-4)15(13)11-7-3/h20H,5-12H2,1-4H3,(H,21,22).
What are the key properties of (2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate?
(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate has a molecular weight of 338.44 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).