3-(2-methylphenyl)propyl hydrogen carbonate

C11H14O3 — CID 150352132

IUPAC3-(2-methylphenyl)propyl hydrogen carbonate
SMILESCc1ccccc1CCCOC(=O)O
InChIInChI=1S/C11H14O3/c1-9-5-2-3-6-10(9)7-4-8-14-11(12)13/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)
InChIKeyGTYMJGZJHMHYBL-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.62
Rot. Bonds4

About 3-(2-methylphenyl)propyl hydrogen carbonate

3-(2-methylphenyl)propyl hydrogen carbonate (PubChem CID 150352132) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(2-methylphenyl)propyl hydrogen carbonate.

Molecular Properties

Compound Name3-(2-methylphenyl)propyl hydrogen carbonate
PubChem CID150352132
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-(2-methylphenyl)propyl hydrogen carbonate
SMILESCc1ccccc1CCCOC(=O)O
InChIInChI=1S/C11H14O3/c1-9-5-2-3-6-10(9)7-4-8-14-11(12)13/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)
InChIKeyGTYMJGZJHMHYBL-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylphenyl)butyl acetate
CID 145430143
4-(2-methylphenyl)butanamide
CID 22103596
bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate
CID 175027076
4-[3-(2-methylphenyl)propoxy]benzoic acid
CID 70113014
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
N-methoxy-4-(2-methylphenyl)butanamide
CID 110611839
2-(2-methylphenyl)acetic acid
CID 67440217
2-methoxyethyl 2-(2-methylphenyl)acetate
CID 78830183
2-amino-2-(hydroxymethyl)-5-(2-methylphenyl)pentanoic acid
CID 143046160
6-(2-methylphenyl)hex-2-ynoic acid
CID 118039805
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
N-methyl-4-(2-methylphenyl)butanamide
CID 67667120

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)propyl hydrogen carbonate?
The IUPAC name of 3-(2-methylphenyl)propyl hydrogen carbonate (CID 150352132) is 3-(2-methylphenyl)propyl hydrogen carbonate.
What is the SMILES notation for 3-(2-methylphenyl)propyl hydrogen carbonate?
The canonical SMILES for 3-(2-methylphenyl)propyl hydrogen carbonate is Cc1ccccc1CCCOC(=O)O.
What is the InChIKey of 3-(2-methylphenyl)propyl hydrogen carbonate?
The InChIKey is GTYMJGZJHMHYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-9-5-2-3-6-10(9)7-4-8-14-11(12)13/h2-3,5-6H,4,7-8H2,1H3,(H,12,13).
What are the key properties of 3-(2-methylphenyl)propyl hydrogen carbonate?
3-(2-methylphenyl)propyl hydrogen carbonate has a molecular weight of 194.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)propyl hydrogen carbonate is sourced from PubChem (CID 150352132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).