2,3,5-triethylhexa-2,4-dienedial

C12H18O2 — CID 54383049

IUPAC2,3,5-triethylhexa-2,4-dienedial
SMILESCCC(C=O)=CC(CC)=C(C=O)CC
InChIInChI=1S/C12H18O2/c1-4-10(8-13)7-11(5-2)12(6-3)9-14/h7-9H,4-6H2,1-3H3
InChIKeyVBHPMFMGLRDXLL-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.84
Rot. Bonds6

About 2,3,5-triethylhexa-2,4-dienedial

2,3,5-triethylhexa-2,4-dienedial (PubChem CID 54383049) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,3,5-triethylhexa-2,4-dienedial.

Molecular Properties

Compound Name2,3,5-triethylhexa-2,4-dienedial
PubChem CID54383049
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,3,5-triethylhexa-2,4-dienedial
SMILESCCC(C=O)=CC(CC)=C(C=O)CC
InChIInChI=1S/C12H18O2/c1-4-10(8-13)7-11(5-2)12(6-3)9-14/h7-9H,4-6H2,1-3H3
InChIKeyVBHPMFMGLRDXLL-UHFFFAOYSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,3,5-triethylhexa-2,4-dienedial 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

2-(chloromethylidene)butanal
CID 71360775
(E)-2-ethyl-4-methylpent-2-enal
CID 5463085
(2E)-2-ethylpenta-2,4-dienal
CID 88543271
(2E,4E)-2,4-diethyl-6-phenylhexa-2,4-dienal
CID 66552235
(2E)-2-[(propan-2-ylamino)methylidene]butanal
CID 175120959
(2E,4Z)-2-ethenyl-4-ethylhexa-2,4-dienal
CID 143311273
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
CID 163057960
(2E)-2-[(4-hydroxyphenyl)methylidene]butanal
CID 82111399
(2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal
CID 15103188
(4E,6Z)-6-ethyl-3-methylideneocta-4,6-dien-4-amine
CID 166909191
(Z)-2-amino-4-(diaminomethylidene)hex-2-enoic acid
CID 146638174
2-(hydroxymethyl)but-2-enal
CID 54024247

Frequently Asked Questions

What is the IUPAC name of 2,3,5-triethylhexa-2,4-dienedial?
The IUPAC name of 2,3,5-triethylhexa-2,4-dienedial (CID 54383049) is 2,3,5-triethylhexa-2,4-dienedial.
What is the SMILES notation for 2,3,5-triethylhexa-2,4-dienedial?
The canonical SMILES for 2,3,5-triethylhexa-2,4-dienedial is CCC(C=O)=CC(CC)=C(C=O)CC.
What is the InChIKey of 2,3,5-triethylhexa-2,4-dienedial?
The InChIKey is VBHPMFMGLRDXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-10(8-13)7-11(5-2)12(6-3)9-14/h7-9H,4-6H2,1-3H3.
What are the key properties of 2,3,5-triethylhexa-2,4-dienedial?
2,3,5-triethylhexa-2,4-dienedial has a molecular weight of 194.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triethylhexa-2,4-dienedial is sourced from PubChem (CID 54383049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).