trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate

C20H28O4S — CID 11187650

IUPACtrans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate
SMILESC=C(c1cccs1)[C@@]1(CCCCCC)[C@H](C)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H28O4S/c1-6-7-8-9-12-19(14(2)16-11-10-13-25-16)15(3)20(19,17(21)23-4)18(22)24-5/h10-11,13,15H,2,6-9,12H2,1,3-5H3/t15-,19-/m0/s1
InChIKeyZKSWIELCHCNJRH-KXBFYZLASA-N
MW364.51 g/mol
LogP4.70
Rot. Bonds9

About trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate

trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate (PubChem CID 11187650) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate
PubChem CID11187650
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Nametrans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate
SMILESC=C(c1cccs1)[C@@]1(CCCCCC)[C@H](C)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H28O4S/c1-6-7-8-9-12-19(14(2)16-11-10-13-25-16)15(3)20(19,17(21)23-4)18(22)24-5/h10-11,13,15H,2,6-9,12H2,1,3-5H3/t15-,19-/m0/s1
InChIKeyZKSWIELCHCNJRH-KXBFYZLASA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate with MolForge

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Related Compounds

2-(Thiophen-2-ylmethyl)propanedioic acid
CID 236591
Dimethyl 2-(thiophen-2-ylmethyl)malonate
CID 14425092
Ethyl 2-carboxy-3-(2-thienyl)propionate
CID 14952883
Methyl 3,3-dimethyl-2-(thiophen-2-yl)butanoate
CID 155821711
dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate
CID 134959235
Ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate
CID 134959490
2-Methyl-2-(2-thienylmethyl)-propanedioic acid dimethylester
CID 5323608
Ethyl 2-ethyl-3-oxo-4-(2-thienyl)butanoate
CID 21635575
Ethyl 2-isopropyl-3-oxo-4-(2-thienyl)butanoate
CID 21635577
3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic Acid
CID 11053010
Dimethyl 2-(1-thiophene-2-yl-allyl)-malonate
CID 11265290
1,3-Diethyl 2-(2-thienylmethyl)propanedioate
CID 14952882

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate (CID 11187650) is trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate is C=C(c1cccs1)[C@@]1(CCCCCC)[C@H](C)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is ZKSWIELCHCNJRH-KXBFYZLASA-N. The full InChI is InChI=1S/C20H28O4S/c1-6-7-8-9-12-19(14(2)16-11-10-13-25-16)15(3)20(19,17(21)23-4)18(22)24-5/h10-11,13,15H,2,6-9,12H2,1,3-5H3/t15-,19-/m0/s1.
What are the key properties of trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate?
trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 364.51 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (2S,3S)-2-hexyl-3-methyl-2-(1-thiophen-2-ylethenyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 11187650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).