(2,3,4-triethyl-5-propylphenyl) hydrogen carbonate

C16H24O3 — CID 87299833

IUPAC(2,3,4-triethyl-5-propylphenyl) hydrogen carbonate
SMILESCCCc1cc(OC(=O)O)c(CC)c(CC)c1CC
InChIInChI=1S/C16H24O3/c1-5-9-11-10-15(19-16(17)18)14(8-4)13(7-3)12(11)6-2/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyFZDKVBDMSCCRRI-UHFFFAOYSA-N
MW264.36 g/mol
LogP4.38
Rot. Bonds6

About (2,3,4-triethyl-5-propylphenyl) hydrogen carbonate

(2,3,4-triethyl-5-propylphenyl) hydrogen carbonate (PubChem CID 87299833) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2,3,4-triethyl-5-propylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2,3,4-triethyl-5-propylphenyl) hydrogen carbonate
PubChem CID87299833
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2,3,4-triethyl-5-propylphenyl) hydrogen carbonate
SMILESCCCc1cc(OC(=O)O)c(CC)c(CC)c1CC
InChIInChI=1S/C16H24O3/c1-5-9-11-10-15(19-16(17)18)14(8-4)13(7-3)12(11)6-2/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyFZDKVBDMSCCRRI-UHFFFAOYSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2,3,4-triethyl-5-propylphenyl) hydrogen carbonate?
The IUPAC name of (2,3,4-triethyl-5-propylphenyl) hydrogen carbonate (CID 87299833) is (2,3,4-triethyl-5-propylphenyl) hydrogen carbonate.
What is the SMILES notation for (2,3,4-triethyl-5-propylphenyl) hydrogen carbonate?
The canonical SMILES for (2,3,4-triethyl-5-propylphenyl) hydrogen carbonate is CCCc1cc(OC(=O)O)c(CC)c(CC)c1CC.
What is the InChIKey of (2,3,4-triethyl-5-propylphenyl) hydrogen carbonate?
The InChIKey is FZDKVBDMSCCRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-9-11-10-15(19-16(17)18)14(8-4)13(7-3)12(11)6-2/h10H,5-9H2,1-4H3,(H,17,18).
What are the key properties of (2,3,4-triethyl-5-propylphenyl) hydrogen carbonate?
(2,3,4-triethyl-5-propylphenyl) hydrogen carbonate has a molecular weight of 264.36 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-triethyl-5-propylphenyl) hydrogen carbonate is sourced from PubChem (CID 87299833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).