trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate

C13H20O4 — CID 22212853

IUPACtrans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1C[C@H](C(=O)OC)[C@@H](C2COC(C)(C)O2)C1
InChIInChI=1S/C13H20O4/c1-8-5-9(10(6-8)12(14)15-4)11-7-16-13(2,3)17-11/h9-11H,1,5-7H2,2-4H3/t9-,10-,11?/m0/s1
InChIKeyFIUCILXVUSEGEQ-QRHSGQBVSA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds2

About trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate

trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate (PubChem CID 22212853) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate
PubChem CID22212853
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nametrans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1C[C@H](C(=O)OC)[C@@H](C2COC(C)(C)O2)C1
InChIInChI=1S/C13H20O4/c1-8-5-9(10(6-8)12(14)15-4)11-7-16-13(2,3)17-11/h9-11H,1,5-7H2,2-4H3/t9-,10-,11?/m0/s1
InChIKeyFIUCILXVUSEGEQ-QRHSGQBVSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate (CID 22212853) is trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate is C=C1C[C@H](C(=O)OC)[C@@H](C2COC(C)(C)O2)C1.
What is the InChIKey of trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate?
The InChIKey is FIUCILXVUSEGEQ-QRHSGQBVSA-N. The full InChI is InChI=1S/C13H20O4/c1-8-5-9(10(6-8)12(14)15-4)11-7-16-13(2,3)17-11/h9-11H,1,5-7H2,2-4H3/t9-,10-,11?/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate?
trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 22212853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).