4-butan-2-yl-3-methoxyoctanal

C13H26O2 — CID 145134954

IUPAC4-butan-2-yl-3-methoxyoctanal
SMILESCCCCC(C(C)CC)C(CC=O)OC
InChIInChI=1S/C13H26O2/c1-5-7-8-12(11(3)6-2)13(15-4)9-10-14/h10-13H,5-9H2,1-4H3
InChIKeyJFPPQLJNYNAVPT-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.44
Rot. Bonds9

About 4-butan-2-yl-3-methoxyoctanal

4-butan-2-yl-3-methoxyoctanal (PubChem CID 145134954) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 4-butan-2-yl-3-methoxyoctanal.

Molecular Properties

Compound Name4-butan-2-yl-3-methoxyoctanal
PubChem CID145134954
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name4-butan-2-yl-3-methoxyoctanal
SMILESCCCCC(C(C)CC)C(CC=O)OC
InChIInChI=1S/C13H26O2/c1-5-7-8-12(11(3)6-2)13(15-4)9-10-14/h10-13H,5-9H2,1-4H3
InChIKeyJFPPQLJNYNAVPT-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.44
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 4-butan-2-yl-3-methoxyoctanal?
The IUPAC name of 4-butan-2-yl-3-methoxyoctanal (CID 145134954) is 4-butan-2-yl-3-methoxyoctanal.
What is the SMILES notation for 4-butan-2-yl-3-methoxyoctanal?
The canonical SMILES for 4-butan-2-yl-3-methoxyoctanal is CCCCC(C(C)CC)C(CC=O)OC.
What is the InChIKey of 4-butan-2-yl-3-methoxyoctanal?
The InChIKey is JFPPQLJNYNAVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-7-8-12(11(3)6-2)13(15-4)9-10-14/h10-13H,5-9H2,1-4H3.
What are the key properties of 4-butan-2-yl-3-methoxyoctanal?
4-butan-2-yl-3-methoxyoctanal has a molecular weight of 214.35 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-methoxyoctanal is sourced from PubChem (CID 145134954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).