4-butoxy-2-ethylbenzaldehyde

C13H18O2 — CID 89039391

IUPAC4-butoxy-2-ethylbenzaldehyde
SMILESCCCCOc1ccc(C=O)c(CC)c1
InChIInChI=1S/C13H18O2/c1-3-5-8-15-13-7-6-12(10-14)11(4-2)9-13/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyWJXNNXYIWWBXGI-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.24
Rot. Bonds6

About 4-butoxy-2-ethylbenzaldehyde

4-butoxy-2-ethylbenzaldehyde (PubChem CID 89039391) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-butoxy-2-ethylbenzaldehyde.

Molecular Properties

Compound Name4-butoxy-2-ethylbenzaldehyde
PubChem CID89039391
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-butoxy-2-ethylbenzaldehyde
SMILESCCCCOc1ccc(C=O)c(CC)c1
InChIInChI=1S/C13H18O2/c1-3-5-8-15-13-7-6-12(10-14)11(4-2)9-13/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyWJXNNXYIWWBXGI-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.24
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'}

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Related Compounds

2-ethyl-4-(3-methylbutoxy)benzaldehyde
CID 175816667
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
6-butoxyquinoline-4-carbaldehyde
CID 178020180
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]benzaldehyde
CID 118916470
4-(2-dodecoxyethoxy)-2-hydroxybenzaldehyde
CID 10291540
butyl 2-(2-formyl-5-propoxyphenoxy)acetate
CID 60644190
3-butoxybenzaldehyde;ethane
CID 91380350
2-butoxy-4-methylbenzaldehyde
CID 162455333
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
CID 65092966
2-ethyl-4-methylbenzaldehyde
CID 58929233

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-ethylbenzaldehyde?
The IUPAC name of 4-butoxy-2-ethylbenzaldehyde (CID 89039391) is 4-butoxy-2-ethylbenzaldehyde.
What is the SMILES notation for 4-butoxy-2-ethylbenzaldehyde?
The canonical SMILES for 4-butoxy-2-ethylbenzaldehyde is CCCCOc1ccc(C=O)c(CC)c1.
What is the InChIKey of 4-butoxy-2-ethylbenzaldehyde?
The InChIKey is WJXNNXYIWWBXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-5-8-15-13-7-6-12(10-14)11(4-2)9-13/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 4-butoxy-2-ethylbenzaldehyde?
4-butoxy-2-ethylbenzaldehyde has a molecular weight of 206.28 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-ethylbenzaldehyde is sourced from PubChem (CID 89039391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).