trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate

C11H18O2 — CID 11830067

IUPACtrans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C(=C(C)C)CC[C@H]1C
InChIInChI=1S/C11H18O2/c1-7(2)9-6-5-8(3)10(9)11(12)13-4/h8,10H,5-6H2,1-4H3/t8-,10-/m1/s1
InChIKeyDVRISWLNCBSESY-PSASIEDQSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds1

About trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate

trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate (PubChem CID 11830067) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate
PubChem CID11830067
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametrans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C(=C(C)C)CC[C@H]1C
InChIInChI=1S/C11H18O2/c1-7(2)9-6-5-8(3)10(9)11(12)13-4/h8,10H,5-6H2,1-4H3/t8-,10-/m1/s1
InChIKeyDVRISWLNCBSESY-PSASIEDQSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate (CID 11830067) is trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate is COC(=O)[C@H]1C(=C(C)C)CC[C@H]1C.
What is the InChIKey of trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate?
The InChIKey is DVRISWLNCBSESY-PSASIEDQSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)9-6-5-8(3)10(9)11(12)13-4/h8,10H,5-6H2,1-4H3/t8-,10-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate?
trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 11830067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).