2-(4-methylphenyl)propyl formate

C11H14O2 — CID 54000579

IUPAC2-(4-methylphenyl)propyl formate
SMILESCc1ccc(C(C)COC=O)cc1
InChIInChI=1S/C11H14O2/c1-9-3-5-11(6-4-9)10(2)7-13-8-12/h3-6,8,10H,7H2,1-2H3
InChIKeyNIRLONUUUWFJTL-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.27
Rot. Bonds4

About 2-(4-methylphenyl)propyl formate

2-(4-methylphenyl)propyl formate (PubChem CID 54000579) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(4-methylphenyl)propyl formate.

Molecular Properties

Compound Name2-(4-methylphenyl)propyl formate
PubChem CID54000579
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-(4-methylphenyl)propyl formate
SMILESCc1ccc(C(C)COC=O)cc1
InChIInChI=1S/C11H14O2/c1-9-3-5-11(6-4-9)10(2)7-13-8-12/h3-6,8,10H,7H2,1-2H3
InChIKeyNIRLONUUUWFJTL-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylethyl propionate
CID 31225
2-Phenylethyl Acetate
CID 7654
Phenylethyl 2-methylbutyrate
CID 520148
Phenethyl isobutyrate
CID 7655
2-Phenylethyl formate
CID 7711
Phenylethyl isovalerate
CID 8792
Methyl phenethyl ether
CID 19089
3-Phenylpropyl acetate
CID 31226
Phenyl acetaldehyde dimethyl acetal
CID 60995
3-Phenylpropyl formate
CID 61010
2-Phenylpropionaldehyde dimethyl acetal
CID 62336
2-Phenylpropyl isobutyrate
CID 576240

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)propyl formate?
The IUPAC name of 2-(4-methylphenyl)propyl formate (CID 54000579) is 2-(4-methylphenyl)propyl formate.
What is the SMILES notation for 2-(4-methylphenyl)propyl formate?
The canonical SMILES for 2-(4-methylphenyl)propyl formate is Cc1ccc(C(C)COC=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)propyl formate?
The InChIKey is NIRLONUUUWFJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9-3-5-11(6-4-9)10(2)7-13-8-12/h3-6,8,10H,7H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)propyl formate?
2-(4-methylphenyl)propyl formate has a molecular weight of 178.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)propyl formate is sourced from PubChem (CID 54000579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).