2-propylterephthalaldehyde

C11H12O2 — CID 134537626

IUPAC2-propylterephthalaldehyde
SMILESCCCc1cc(C=O)ccc1C=O
InChIInChI=1S/C11H12O2/c1-2-3-10-6-9(7-12)4-5-11(10)8-13/h4-8H,2-3H2,1H3
InChIKeyUMQSSSREJIRJJT-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.26
Rot. Bonds4

About 2-propylterephthalaldehyde

2-propylterephthalaldehyde (PubChem CID 134537626) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-propylterephthalaldehyde.

Molecular Properties

Compound Name2-propylterephthalaldehyde
PubChem CID134537626
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name2-propylterephthalaldehyde
SMILESCCCc1cc(C=O)ccc1C=O
InChIInChI=1S/C11H12O2/c1-2-3-10-6-9(7-12)4-5-11(10)8-13/h4-8H,2-3H2,1H3
InChIKeyUMQSSSREJIRJJT-UHFFFAOYSA-N
XLogP2.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.26
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

4-hydroxy-3-propylbenzaldehyde
CID 57447725
3-fluoro-4-propylbenzaldehyde
CID 88903432
(E)-3-(2-butyl-4-formylphenyl)prop-2-enoic acid
CID 87227911
(4-formyl-2-propylphenyl)methyl acetate
CID 87059825
2-propyl-3H-benzimidazole-5-carbaldehyde
CID 45077925
5-methyl-2-propylbenzaldehyde
CID 23586663
2,4-dipentylbenzaldehyde
CID 19008550
2-butylbenzaldehyde;terephthalaldehyde
CID 174801051
4-propylnaphthalene-2-carbaldehyde
CID 54544102
4-hydroxy-3-pentylbenzaldehyde
CID 57447727
5-fluoro-4-hydroxy-2-propylbenzaldehyde
CID 176998466
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679

Frequently Asked Questions

What is the IUPAC name of 2-propylterephthalaldehyde?
The IUPAC name of 2-propylterephthalaldehyde (CID 134537626) is 2-propylterephthalaldehyde.
What is the SMILES notation for 2-propylterephthalaldehyde?
The canonical SMILES for 2-propylterephthalaldehyde is CCCc1cc(C=O)ccc1C=O.
What is the InChIKey of 2-propylterephthalaldehyde?
The InChIKey is UMQSSSREJIRJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-3-10-6-9(7-12)4-5-11(10)8-13/h4-8H,2-3H2,1H3.
What are the key properties of 2-propylterephthalaldehyde?
2-propylterephthalaldehyde has a molecular weight of 176.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylterephthalaldehyde is sourced from PubChem (CID 134537626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).