(4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one

C12H18O3S — CID 170293982

IUPAC(4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one
SMILESC=C(/C=C(\C=C/C)C(=O)CC)S(=O)(=O)CC
InChIInChI=1S/C12H18O3S/c1-5-8-11(12(13)6-2)9-10(4)16(14,15)7-3/h5,8-9H,4,6-7H2,1-3H3/b8-5-,11-9+
InChIKeySTFPXHHVYCZCDT-TWGJSUAUSA-N
MW242.34 g/mol
LogP2.42
Rot. Bonds6

About (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one

(4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one (PubChem CID 170293982) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one
PubChem CID170293982
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name(4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one
SMILESC=C(/C=C(\C=C/C)C(=O)CC)S(=O)(=O)CC
InChIInChI=1S/C12H18O3S/c1-5-8-11(12(13)6-2)9-10(4)16(14,15)7-3/h5,8-9H,4,6-7H2,1-3H3/b8-5-,11-9+
InChIKeySTFPXHHVYCZCDT-TWGJSUAUSA-N
XLogP2.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one 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 (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one?
The IUPAC name of (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one (CID 170293982) is (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one.
What is the SMILES notation for (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one?
The canonical SMILES for (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one is C=C(/C=C(\C=C/C)C(=O)CC)S(=O)(=O)CC.
What is the InChIKey of (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one?
The InChIKey is STFPXHHVYCZCDT-TWGJSUAUSA-N. The full InChI is InChI=1S/C12H18O3S/c1-5-8-11(12(13)6-2)9-10(4)16(14,15)7-3/h5,8-9H,4,6-7H2,1-3H3/b8-5-,11-9+.
What are the key properties of (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one?
(4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one has a molecular weight of 242.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-6-ethylsulfonyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-one is sourced from PubChem (CID 170293982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).