dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate

C24H32O6S — CID 177467731

IUPACdimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC(C=C(C)C)(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H32O6S/c1-18(2)16-24(23(26)30-6,31(27,28)21-13-8-7-9-14-21)17-20(4)12-10-11-19(3)15-22(25)29-5/h7-9,12-16H,10-11,17H2,1-6H3/b19-15+,20-12+
InChIKeyHWDMUKJZDZTPCE-UYCURAHMSA-N
MW448.58 g/mol
LogP4.57
Rot. Bonds10

About dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate

dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate (PubChem CID 177467731) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate
PubChem CID177467731
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Namedimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC(C=C(C)C)(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H32O6S/c1-18(2)16-24(23(26)30-6,31(27,28)21-13-8-7-9-14-21)17-20(4)12-10-11-19(3)15-22(25)29-5/h7-9,12-16H,10-11,17H2,1-6H3/b19-15+,20-12+
InChIKeyHWDMUKJZDZTPCE-UYCURAHMSA-N
XLogP4.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate 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

Methyl 1-[2-(benzenesulfonyl)acetyl]-5,10-dimethyl-7-propan-2-ylheptalene-2-carboxylate
CID 12109954
methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11347182
Methyl 2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
CID 162414930
Methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate
CID 159838538
Methyl 2-[2-(benzenesulfonyl)propanoyl]-5,10-dimethyl-7-propan-2-ylheptalene-1-carboxylate
CID 12109959
Methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate
CID 12592290
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
Methyl 4-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897758
Methyl 3-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897759
Methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate
CID 14902342
Ethyl 6-(benzenesulfonyl)-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 15093077
Methyl 2-(benzenesulfonyl)-4,5-dimethylhex-4-enoate
CID 85642506

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate?
The IUPAC name of dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate (CID 177467731) is dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate.
What is the SMILES notation for dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate?
The canonical SMILES for dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate is COC(=O)/C=C(\C)CC/C=C(\C)CC(C=C(C)C)(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate?
The InChIKey is HWDMUKJZDZTPCE-UYCURAHMSA-N. The full InChI is InChI=1S/C24H32O6S/c1-18(2)16-24(23(26)30-6,31(27,28)21-13-8-7-9-14-21)17-20(4)12-10-11-19(3)15-22(25)29-5/h7-9,12-16H,10-11,17H2,1-6H3/b19-15+,20-12+.
What are the key properties of dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate?
dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate has a molecular weight of 448.58 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate is sourced from PubChem (CID 177467731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).