(4-butyl-2,3-dimethylphenyl) hydrogen carbonate

C13H18O3 — CID 67178499

IUPAC(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
SMILESCCCCc1ccc(OC(=O)O)c(C)c1C
InChIInChI=1S/C13H18O3/c1-4-5-6-11-7-8-12(16-13(14)15)10(3)9(11)2/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyCPTROTMMBDKSCW-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.70
Rot. Bonds4

About (4-butyl-2,3-dimethylphenyl) hydrogen carbonate

(4-butyl-2,3-dimethylphenyl) hydrogen carbonate (PubChem CID 67178499) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4-butyl-2,3-dimethylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
PubChem CID67178499
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
SMILESCCCCc1ccc(OC(=O)O)c(C)c1C
InChIInChI=1S/C13H18O3/c1-4-5-6-11-7-8-12(16-13(14)15)10(3)9(11)2/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyCPTROTMMBDKSCW-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate
CID 69498884
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate
CID 87300139
(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate
CID 67180491
[3-(2-butoxyethyl)-2-methylphenyl] hydrogen carbonate
CID 90300584
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(2-hydroxy-3-nonoxy-4-octylphenyl) hydrogen carbonate
CID 69498928
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
CID 69498412
(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
CID 69498531
(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
CID 69498817

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2,3-dimethylphenyl) hydrogen carbonate?
The IUPAC name of (4-butyl-2,3-dimethylphenyl) hydrogen carbonate (CID 67178499) is (4-butyl-2,3-dimethylphenyl) hydrogen carbonate.
What is the SMILES notation for (4-butyl-2,3-dimethylphenyl) hydrogen carbonate?
The canonical SMILES for (4-butyl-2,3-dimethylphenyl) hydrogen carbonate is CCCCc1ccc(OC(=O)O)c(C)c1C.
What is the InChIKey of (4-butyl-2,3-dimethylphenyl) hydrogen carbonate?
The InChIKey is CPTROTMMBDKSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-6-11-7-8-12(16-13(14)15)10(3)9(11)2/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of (4-butyl-2,3-dimethylphenyl) hydrogen carbonate?
(4-butyl-2,3-dimethylphenyl) hydrogen carbonate has a molecular weight of 222.28 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2,3-dimethylphenyl) hydrogen carbonate is sourced from PubChem (CID 67178499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).