2-phenylethyl formate

C9H10O2 — CID 7711

IUPAC2-phenylethyl formate
SMILESO=COCCc1ccccc1
InChIInChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyIKDIJXDZEYHZSD-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.40
Rot. Bonds4

About 2-phenylethyl formate

2-phenylethyl formate (PubChem CID 7711) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-phenylethyl formate.

Molecular Properties

Compound Name2-phenylethyl formate
PubChem CID7711
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name2-phenylethyl formate
SMILESO=COCCc1ccccc1
InChIInChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyIKDIJXDZEYHZSD-UHFFFAOYSA-N
XLogP1.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenylethyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenylethanol
CID 6054
Phenprobamate
CID 4770
2-Phenylethyl propionate
CID 31225
Methyl phenylacetate
CID 7559
2-Phenylethyl Acetate
CID 7654
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Benzyl formate
CID 7708
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl formate?
The IUPAC name of 2-phenylethyl formate (CID 7711) is 2-phenylethyl formate.
What is the SMILES notation for 2-phenylethyl formate?
The canonical SMILES for 2-phenylethyl formate is O=COCCc1ccccc1.
What is the InChIKey of 2-phenylethyl formate?
The InChIKey is IKDIJXDZEYHZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of 2-phenylethyl formate?
2-phenylethyl formate has a molecular weight of 150.18 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl formate is sourced from PubChem (CID 7711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).