trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate

C10H14O4 — CID 22214590

IUPACtrans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
SMILESC=C1CC[C@H](C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C10H14O4/c1-6-4-5-7(9(11)13-2)8(6)10(12)14-3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m0/s1
InChIKeyJOTPIAUJQBECPZ-JGVFFNPUSA-N
MW198.22 g/mol
LogP0.91
Rot. Bonds2

About trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate

trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate (PubChem CID 22214590) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
PubChem CID22214590
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nametrans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
SMILESC=C1CC[C@H](C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C10H14O4/c1-6-4-5-7(9(11)13-2)8(6)10(12)14-3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m0/s1
InChIKeyJOTPIAUJQBECPZ-JGVFFNPUSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.91
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-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate (CID 22214590) is trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate is C=C1CC[C@H](C(=O)OC)[C@@H]1C(=O)OC.
What is the InChIKey of trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate?
The InChIKey is JOTPIAUJQBECPZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-4-5-7(9(11)13-2)8(6)10(12)14-3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m0/s1.
What are the key properties of trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate?
trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 22214590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).