5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate

C16H24O6S — CID 87270361

IUPAC5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate
SMILESC=C(CC=C(C)C(=O)O)C(=O)OC.CCCSC=CC(=O)OC
InChIInChI=1S/C9H12O4.C7H12O2S/c1-6(8(10)11)4-5-7(2)9(12)13-3;1-3-5-10-6-4-7(8)9-2/h4H,2,5H2,1,3H3,(H,10,11);4,6H,3,5H2,1-2H3
InChIKeyVDRMAURYLVBOSO-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.95
Rot. Bonds8

About 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate

5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate (PubChem CID 87270361) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate.

Molecular Properties

Compound Name5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate
PubChem CID87270361
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Name5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate
SMILESC=C(CC=C(C)C(=O)O)C(=O)OC.CCCSC=CC(=O)OC
InChIInChI=1S/C9H12O4.C7H12O2S/c1-6(8(10)11)4-5-7(2)9(12)13-3;1-3-5-10-6-4-7(8)9-2/h4H,2,5H2,1,3H3,(H,10,11);4,6H,3,5H2,1-2H3
InChIKeyVDRMAURYLVBOSO-UHFFFAOYSA-N
XLogP2.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate?
The IUPAC name of 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate (CID 87270361) is 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate.
What is the SMILES notation for 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate?
The canonical SMILES for 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate is C=C(CC=C(C)C(=O)O)C(=O)OC.CCCSC=CC(=O)OC.
What is the InChIKey of 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate?
The InChIKey is VDRMAURYLVBOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C7H12O2S/c1-6(8(10)11)4-5-7(2)9(12)13-3;1-3-5-10-6-4-7(8)9-2/h4H,2,5H2,1,3H3,(H,10,11);4,6H,3,5H2,1-2H3.
What are the key properties of 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate?
5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate has a molecular weight of 344.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;methyl 3-propylsulfanylprop-2-enoate is sourced from PubChem (CID 87270361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).