(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87860357
(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
CID 87859329
[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
CID 87860766
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
CID 87860048
(2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate
CID 87860120
(3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate
CID 87860580
(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-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate
CID 87859133
(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
CID 87859625

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).