(4-formylphenyl) hexanoate

C13H16O3 — CID 3084911

IUPAC(4-formylphenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C13H16O3/c1-2-3-4-5-13(15)16-12-8-6-11(10-14)7-9-12/h6-10H,2-5H2,1H3
InChIKeyDBFNEZMYRPLRIP-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.98
Rot. Bonds6

About (4-formylphenyl) hexanoate

(4-formylphenyl) hexanoate (PubChem CID 3084911) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4-formylphenyl) hexanoate.

Molecular Properties

Compound Name(4-formylphenyl) hexanoate
PubChem CID3084911
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4-formylphenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C13H16O3/c1-2-3-4-5-13(15)16-12-8-6-11(10-14)7-9-12/h6-10H,2-5H2,1H3
InChIKeyDBFNEZMYRPLRIP-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
(4-formylphenyl) 4-bromobutanoate
CID 162787582
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-acetylphenyl) hexanoate
CID 12627444
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784
4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) hexanoate?
The IUPAC name of (4-formylphenyl) hexanoate (CID 3084911) is (4-formylphenyl) hexanoate.
What is the SMILES notation for (4-formylphenyl) hexanoate?
The canonical SMILES for (4-formylphenyl) hexanoate is CCCCCC(=O)Oc1ccc(C=O)cc1.
What is the InChIKey of (4-formylphenyl) hexanoate?
The InChIKey is DBFNEZMYRPLRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-4-5-13(15)16-12-8-6-11(10-14)7-9-12/h6-10H,2-5H2,1H3.
What are the key properties of (4-formylphenyl) hexanoate?
(4-formylphenyl) hexanoate has a molecular weight of 220.27 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) hexanoate is sourced from PubChem (CID 3084911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).