(2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal

C15H22O3 — CID 138511931

IUPAC(2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal
SMILESC/C=C\C(C=O)=C/C(=C\C)C(=O)COCCCC
InChIInChI=1S/C15H22O3/c1-4-7-9-18-12-15(17)14(6-3)10-13(11-16)8-5-2/h5-6,8,10-11H,4,7,9,12H2,1-3H3/b8-5-,13-10+,14-6+
InChIKeyNJOIDRHGGWMGCF-XXRLLWPESA-N
MW250.34 g/mol
LogP3.02
Rot. Bonds9

About (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal

(2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal (PubChem CID 138511931) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal
PubChem CID138511931
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal
SMILESC/C=C\C(C=O)=C/C(=C\C)C(=O)COCCCC
InChIInChI=1S/C15H22O3/c1-4-7-9-18-12-15(17)14(6-3)10-13(11-16)8-5-2/h5-6,8,10-11H,4,7,9,12H2,1-3H3/b8-5-,13-10+,14-6+
InChIKeyNJOIDRHGGWMGCF-XXRLLWPESA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.02
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal?
The IUPAC name of (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal (CID 138511931) is (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal.
What is the SMILES notation for (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal?
The canonical SMILES for (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal is C/C=C\C(C=O)=C/C(=C\C)C(=O)COCCCC.
What is the InChIKey of (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal?
The InChIKey is NJOIDRHGGWMGCF-XXRLLWPESA-N. The full InChI is InChI=1S/C15H22O3/c1-4-7-9-18-12-15(17)14(6-3)10-13(11-16)8-5-2/h5-6,8,10-11H,4,7,9,12H2,1-3H3/b8-5-,13-10+,14-6+.
What are the key properties of (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal?
(2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal has a molecular weight of 250.34 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(2-butoxyacetyl)-2-[(Z)-prop-1-enyl]hexa-2,4-dienal is sourced from PubChem (CID 138511931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).