3-ethylhexanal

C8H16O — CID 15829179

IUPAC3-ethylhexanal
SMILESCCCC(CC)CC=O
InChIInChI=1S/C8H16O/c1-3-5-8(4-2)6-7-9/h7-8H,3-6H2,1-2H3
InChIKeyBKLNQBQVKVVBTR-UHFFFAOYSA-N
MW128.22 g/mol
LogP2.40
Rot. Bonds5

About 3-ethylhexanal

3-ethylhexanal (PubChem CID 15829179) has the molecular formula C8H16O and a molecular weight of 128.22 g/mol. Its IUPAC name is 3-ethylhexanal.

Molecular Properties

Compound Name3-ethylhexanal
PubChem CID15829179
Molecular FormulaC8H16O
Molecular Weight128.22 g/mol
Exact Mass128.12
IUPAC Name3-ethylhexanal
SMILESCCCC(CC)CC=O
InChIInChI=1S/C8H16O/c1-3-5-8(4-2)6-7-9/h7-8H,3-6H2,1-2H3
InChIKeyBKLNQBQVKVVBTR-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethylhexanal 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

3-propylheptanal
CID 12639871
3-ethyl-5-methoxypentanal
CID 130284598
3-propylnonanal
CID 54180960
5-ethyloct-2-ene
CID 54276882
3-nonyldodecanal
CID 142613821
3-ethyl-N-methylhexan-1-imine
CID 142964967
4-ethylheptane;methane
CID 143165373
2-[3-(2-oxoethyl)hexyl]guanidine
CID 143358791
2-ethylpentyl formate
CID 19982810
3-propylhex-4-enal
CID 71411188
3-(2-oxoethyl)hexyl propanoate
CID 88531012
3-[(propan-2-ylamino)methyl]pentanal
CID 88913198

Frequently Asked Questions

What is the IUPAC name of 3-ethylhexanal?
The IUPAC name of 3-ethylhexanal (CID 15829179) is 3-ethylhexanal.
What is the SMILES notation for 3-ethylhexanal?
The canonical SMILES for 3-ethylhexanal is CCCC(CC)CC=O.
What is the InChIKey of 3-ethylhexanal?
The InChIKey is BKLNQBQVKVVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-3-5-8(4-2)6-7-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-ethylhexanal?
3-ethylhexanal has a molecular weight of 128.22 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexanal is sourced from PubChem (CID 15829179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).