3-methyl-4-pentan-2-yloxybutanal

C10H20O2 — CID 91404582

IUPAC3-methyl-4-pentan-2-yloxybutanal
SMILESCCCC(C)OCC(C)CC=O
InChIInChI=1S/C10H20O2/c1-4-5-10(3)12-8-9(2)6-7-11/h7,9-10H,4-6,8H2,1-3H3
InChIKeyLPNPMKWUTXBUOP-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds7

About 3-methyl-4-pentan-2-yloxybutanal

3-methyl-4-pentan-2-yloxybutanal (PubChem CID 91404582) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methyl-4-pentan-2-yloxybutanal.

Molecular Properties

Compound Name3-methyl-4-pentan-2-yloxybutanal
PubChem CID91404582
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methyl-4-pentan-2-yloxybutanal
SMILESCCCC(C)OCC(C)CC=O
InChIInChI=1S/C10H20O2/c1-4-5-10(3)12-8-9(2)6-7-11/h7,9-10H,4-6,8H2,1-3H3
InChIKeyLPNPMKWUTXBUOP-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
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 3-methyl-4-pentan-2-yloxybutanal?
The IUPAC name of 3-methyl-4-pentan-2-yloxybutanal (CID 91404582) is 3-methyl-4-pentan-2-yloxybutanal.
What is the SMILES notation for 3-methyl-4-pentan-2-yloxybutanal?
The canonical SMILES for 3-methyl-4-pentan-2-yloxybutanal is CCCC(C)OCC(C)CC=O.
What is the InChIKey of 3-methyl-4-pentan-2-yloxybutanal?
The InChIKey is LPNPMKWUTXBUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-10(3)12-8-9(2)6-7-11/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of 3-methyl-4-pentan-2-yloxybutanal?
3-methyl-4-pentan-2-yloxybutanal has a molecular weight of 172.27 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pentan-2-yloxybutanal is sourced from PubChem (CID 91404582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).