butanal;pentanedial

C9H16O3 — CID 87991120

IUPACbutanal;pentanedial
SMILESCCCC=O.O=CCCCC=O
InChIInChI=1S/C5H8O2.C4H8O/c6-4-2-1-3-5-7;1-2-3-4-5/h4-5H,1-3H2;4H,2-3H2,1H3
InChIKeyYCTJBLFBDRHFHW-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.54
Rot. Bonds6

About butanal;pentanedial

butanal;pentanedial (PubChem CID 87991120) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is butanal;pentanedial.

Molecular Properties

Compound Namebutanal;pentanedial
PubChem CID87991120
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namebutanal;pentanedial
SMILESCCCC=O.O=CCCCC=O
InChIInChI=1S/C5H8O2.C4H8O/c6-4-2-1-3-5-7;1-2-3-4-5/h4-5H,1-3H2;4H,2-3H2,1H3
InChIKeyYCTJBLFBDRHFHW-UHFFFAOYSA-N
XLogP1.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butanal;pentanedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butanal;propane
CID 142417026
alumane;butanal
CID 175259224
butanal;dihydrate
CID 144519369
lithium;butanal;hydride
CID 172997577
butanal;hydrate;hydrofluoride
CID 174309554
magnesium;butanal;hydride
CID 173011823
butanal;carbon dioxide
CID 91446908
neodymium;pentanal
CID 87838749
pentanal;stannane
CID 173131916
butanal;propanal;propane
CID 88619046
pentanedial;silane
CID 173075190
hydron;pentanedial
CID 87858118

Frequently Asked Questions

What is the IUPAC name of butanal;pentanedial?
The IUPAC name of butanal;pentanedial (CID 87991120) is butanal;pentanedial.
What is the SMILES notation for butanal;pentanedial?
The canonical SMILES for butanal;pentanedial is CCCC=O.O=CCCCC=O.
What is the InChIKey of butanal;pentanedial?
The InChIKey is YCTJBLFBDRHFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H8O/c6-4-2-1-3-5-7;1-2-3-4-5/h4-5H,1-3H2;4H,2-3H2,1H3.
What are the key properties of butanal;pentanedial?
butanal;pentanedial has a molecular weight of 172.22 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;pentanedial is sourced from PubChem (CID 87991120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).