2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal

C16H29N3O — CID 134427960

IUPAC2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal
SMILESCCCC(CC)n1cc(CCC(C=O)(CC)CC)nn1
InChIInChI=1S/C16H29N3O/c1-5-9-15(6-2)19-12-14(17-18-19)10-11-16(7-3,8-4)13-20/h12-13,15H,5-11H2,1-4H3
InChIKeyNRYQJSNWKDBERX-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.97
Rot. Bonds10

About 2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal

2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal (PubChem CID 134427960) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal.

Molecular Properties

Compound Name2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal
PubChem CID134427960
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal
SMILESCCCC(CC)n1cc(CCC(C=O)(CC)CC)nn1
InChIInChI=1S/C16H29N3O/c1-5-9-15(6-2)19-12-14(17-18-19)10-11-16(7-3,8-4)13-20/h12-13,15H,5-11H2,1-4H3
InChIKeyNRYQJSNWKDBERX-UHFFFAOYSA-N
XLogP3.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(fluoromethyl)-1-heptan-4-yltriazole
CID 131994332
2-(1-pentan-3-yltriazol-4-yl)acetic acid
CID 107461337
4-methyl-1-pentan-3-yltriazole
CID 91565163
1-[4-(3-methylbutyl)triazol-1-yl]propan-1-ol
CID 130383221
2-[4-(2-hydroxyethyl)triazol-1-yl]butanamide
CID 62901797
2-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazol-4-yl]-N,N-dimethylethanamine
CID 58069831
3-(4-butyltriazol-1-yl)octan-2-one
CID 163428845
4-ethyl-1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]triazole
CID 130350688
1-butan-2-yl-4-ethyltriazole
CID 138568192
2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid
CID 172570749
ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate
CID 140750346
2-[4-(2-hydroxyethyl)triazol-1-yl]propanamide
CID 62401695

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal?
The IUPAC name of 2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal (CID 134427960) is 2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal.
What is the SMILES notation for 2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal?
The canonical SMILES for 2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal is CCCC(CC)n1cc(CCC(C=O)(CC)CC)nn1.
What is the InChIKey of 2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal?
The InChIKey is NRYQJSNWKDBERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-5-9-15(6-2)19-12-14(17-18-19)10-11-16(7-3,8-4)13-20/h12-13,15H,5-11H2,1-4H3.
What are the key properties of 2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal?
2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal has a molecular weight of 279.43 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(1-hexan-3-yltriazol-4-yl)butanal is sourced from PubChem (CID 134427960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).