2-butyl-4-hydroxy-5,6,6-trimethylheptanal

C14H28O2 — CID 123283473

IUPAC2-butyl-4-hydroxy-5,6,6-trimethylheptanal
SMILESCCCCC(C=O)CC(O)C(C)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-6-7-8-12(10-15)9-13(16)11(2)14(3,4)5/h10-13,16H,6-9H2,1-5H3
InChIKeyCIIIIXQAZZZPGC-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.42
Rot. Bonds7

About 2-butyl-4-hydroxy-5,6,6-trimethylheptanal

2-butyl-4-hydroxy-5,6,6-trimethylheptanal (PubChem CID 123283473) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-5,6,6-trimethylheptanal.

Molecular Properties

Compound Name2-butyl-4-hydroxy-5,6,6-trimethylheptanal
PubChem CID123283473
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-butyl-4-hydroxy-5,6,6-trimethylheptanal
SMILESCCCCC(C=O)CC(O)C(C)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-6-7-8-12(10-15)9-13(16)11(2)14(3,4)5/h10-13,16H,6-9H2,1-5H3
InChIKeyCIIIIXQAZZZPGC-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroxy-5,6,6-trimethylheptanal?
The IUPAC name of 2-butyl-4-hydroxy-5,6,6-trimethylheptanal (CID 123283473) is 2-butyl-4-hydroxy-5,6,6-trimethylheptanal.
What is the SMILES notation for 2-butyl-4-hydroxy-5,6,6-trimethylheptanal?
The canonical SMILES for 2-butyl-4-hydroxy-5,6,6-trimethylheptanal is CCCCC(C=O)CC(O)C(C)C(C)(C)C.
What is the InChIKey of 2-butyl-4-hydroxy-5,6,6-trimethylheptanal?
The InChIKey is CIIIIXQAZZZPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-6-7-8-12(10-15)9-13(16)11(2)14(3,4)5/h10-13,16H,6-9H2,1-5H3.
What are the key properties of 2-butyl-4-hydroxy-5,6,6-trimethylheptanal?
2-butyl-4-hydroxy-5,6,6-trimethylheptanal has a molecular weight of 228.38 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-5,6,6-trimethylheptanal is sourced from PubChem (CID 123283473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).