(3-propylphenyl) acetate

C11H14O2 — CID 44589271

IUPAC(3-propylphenyl) acetate
SMILESCCCc1cccc(OC(C)=O)c1
InChIInChI=1S/C11H14O2/c1-3-5-10-6-4-7-11(8-10)13-9(2)12/h4,6-8H,3,5H2,1-2H3
InChIKeyODSGQWTYJFXIFR-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.56
Rot. Bonds3

About (3-propylphenyl) acetate

(3-propylphenyl) acetate (PubChem CID 44589271) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3-propylphenyl) acetate.

Molecular Properties

Compound Name(3-propylphenyl) acetate
PubChem CID44589271
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3-propylphenyl) acetate
SMILESCCCc1cccc(OC(C)=O)c1
InChIInChI=1S/C11H14O2/c1-3-5-10-6-4-7-11(8-10)13-9(2)12/h4,6-8H,3,5H2,1-2H3
InChIKeyODSGQWTYJFXIFR-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-iodopropyl)phenyl] acetate
CID 68985317
(3-propylphenyl) azetidine-1-carboxylate
CID 59994559
1-methoxy-3-propylbenzene
CID 14270128
(3-propylphenyl) dihydrogen phosphate
CID 139845836
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222
[3-(diethoxyphosphoryloxymethyl)phenyl] acetate
CID 57391514
[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate
CID 102006253
[3-(4-butylbenzoyl)phenyl] acetate
CID 24722956
[3-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892004
methyl 2-(3-propylphenyl)acetate
CID 89333992
(4-hydroxy-3-propylphenyl) acetate
CID 151790700
(3-acetyloxy-4-propylphenyl) acetate
CID 14592780

Frequently Asked Questions

What is the IUPAC name of (3-propylphenyl) acetate?
The IUPAC name of (3-propylphenyl) acetate (CID 44589271) is (3-propylphenyl) acetate.
What is the SMILES notation for (3-propylphenyl) acetate?
The canonical SMILES for (3-propylphenyl) acetate is CCCc1cccc(OC(C)=O)c1.
What is the InChIKey of (3-propylphenyl) acetate?
The InChIKey is ODSGQWTYJFXIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-5-10-6-4-7-11(8-10)13-9(2)12/h4,6-8H,3,5H2,1-2H3.
What are the key properties of (3-propylphenyl) acetate?
(3-propylphenyl) acetate has a molecular weight of 178.23 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propylphenyl) acetate is sourced from PubChem (CID 44589271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).