(2-ethyl-3-methylphenyl) hydrogen carbonate

C10H12O3 — CID 57357768

IUPAC(2-ethyl-3-methylphenyl) hydrogen carbonate
SMILESCCc1c(C)cccc1OC(=O)O
InChIInChI=1S/C10H12O3/c1-3-8-7(2)5-4-6-9(8)13-10(11)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyBTAOJNMTWLUDAH-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.61
Rot. Bonds2

About (2-ethyl-3-methylphenyl) hydrogen carbonate

(2-ethyl-3-methylphenyl) hydrogen carbonate (PubChem CID 57357768) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (2-ethyl-3-methylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-ethyl-3-methylphenyl) hydrogen carbonate
PubChem CID57357768
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(2-ethyl-3-methylphenyl) hydrogen carbonate
SMILESCCc1c(C)cccc1OC(=O)O
InChIInChI=1S/C10H12O3/c1-3-8-7(2)5-4-6-9(8)13-10(11)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyBTAOJNMTWLUDAH-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.61
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

(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
[3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate
CID 168918761
(3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate
CID 69349284
[2-(chloromethyl)-3-ethylphenyl] hydrogen carbonate
CID 141173050
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
(2-ethyl-3-methylphenyl) hydrogen sulfite
CID 68928017
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(2,3-diethyl-4-propylphenyl) hydrogen carbonate
CID 67181517
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
bis(2-ethyl-3-methylphenyl)methanone
CID 141055739
[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
CID 67180798

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-methylphenyl) hydrogen carbonate?
The IUPAC name of (2-ethyl-3-methylphenyl) hydrogen carbonate (CID 57357768) is (2-ethyl-3-methylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-ethyl-3-methylphenyl) hydrogen carbonate?
The canonical SMILES for (2-ethyl-3-methylphenyl) hydrogen carbonate is CCc1c(C)cccc1OC(=O)O.
What is the InChIKey of (2-ethyl-3-methylphenyl) hydrogen carbonate?
The InChIKey is BTAOJNMTWLUDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-8-7(2)5-4-6-9(8)13-10(11)12/h4-6H,3H2,1-2H3,(H,11,12).
What are the key properties of (2-ethyl-3-methylphenyl) hydrogen carbonate?
(2-ethyl-3-methylphenyl) hydrogen carbonate has a molecular weight of 180.20 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-methylphenyl) hydrogen carbonate is sourced from PubChem (CID 57357768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).