(4-formyl-2-propylphenyl)methyl acetate

C13H16O3 — CID 87059825

IUPAC(4-formyl-2-propylphenyl)methyl acetate
SMILESCCCc1cc(C=O)ccc1COC(C)=O
InChIInChI=1S/C13H16O3/c1-3-4-12-7-11(8-14)5-6-13(12)9-16-10(2)15/h5-8H,3-4,9H2,1-2H3
InChIKeyKHWJYRGHPWPRBS-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.51
Rot. Bonds5

About (4-formyl-2-propylphenyl)methyl acetate

(4-formyl-2-propylphenyl)methyl acetate (PubChem CID 87059825) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4-formyl-2-propylphenyl)methyl acetate.

Molecular Properties

Compound Name(4-formyl-2-propylphenyl)methyl acetate
PubChem CID87059825
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4-formyl-2-propylphenyl)methyl acetate
SMILESCCCc1cc(C=O)ccc1COC(C)=O
InChIInChI=1S/C13H16O3/c1-3-4-12-7-11(8-14)5-6-13(12)9-16-10(2)15/h5-8H,3-4,9H2,1-2H3
InChIKeyKHWJYRGHPWPRBS-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-propylbenzaldehyde
CID 57447725
(2-propylphenyl)methyl acetate
CID 18363688
2-propylterephthalaldehyde
CID 134537626
3-fluoro-4-propylbenzaldehyde
CID 88903432
4-hydroxy-3-pentylbenzaldehyde
CID 57447727
(2,4-dihydroxyphenyl)methyl acetate
CID 102447193
2-(2-fluoro-4-formylphenoxy)ethyl acetate
CID 87179406
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate
CID 59342569
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
[5-[(Z)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl acetate
CID 170877335
4-bromo-3-(2-oxopropyl)benzaldehyde
CID 118823007

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-propylphenyl)methyl acetate?
The IUPAC name of (4-formyl-2-propylphenyl)methyl acetate (CID 87059825) is (4-formyl-2-propylphenyl)methyl acetate.
What is the SMILES notation for (4-formyl-2-propylphenyl)methyl acetate?
The canonical SMILES for (4-formyl-2-propylphenyl)methyl acetate is CCCc1cc(C=O)ccc1COC(C)=O.
What is the InChIKey of (4-formyl-2-propylphenyl)methyl acetate?
The InChIKey is KHWJYRGHPWPRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-12-7-11(8-14)5-6-13(12)9-16-10(2)15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of (4-formyl-2-propylphenyl)methyl acetate?
(4-formyl-2-propylphenyl)methyl acetate has a molecular weight of 220.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-propylphenyl)methyl acetate is sourced from PubChem (CID 87059825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).