ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate

C13H22O2 — CID 11805963

IUPACethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate
SMILESC=C1C(C(C)C(=O)OCC)[C@H](C)C[C@@H]1C
InChIInChI=1S/C13H22O2/c1-6-15-13(14)11(5)12-9(3)7-8(2)10(12)4/h8-9,11-12H,4,6-7H2,1-3,5H3/t8-,9+,11?,12?/m0/s1
InChIKeyYBVDGHZNAXDULC-CAQTZKSYSA-N
MW210.32 g/mol
LogP3.03
Rot. Bonds3

About ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate

ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate (PubChem CID 11805963) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate
PubChem CID11805963
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate
SMILESC=C1C(C(C)C(=O)OCC)[C@H](C)C[C@@H]1C
InChIInChI=1S/C13H22O2/c1-6-15-13(14)11(5)12-9(3)7-8(2)10(12)4/h8-9,11-12H,4,6-7H2,1-3,5H3/t8-,9+,11?,12?/m0/s1
InChIKeyYBVDGHZNAXDULC-CAQTZKSYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.03
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 ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate?
The IUPAC name of ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate (CID 11805963) is ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate.
What is the SMILES notation for ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate?
The canonical SMILES for ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate is C=C1C(C(C)C(=O)OCC)[C@H](C)C[C@@H]1C.
What is the InChIKey of ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate?
The InChIKey is YBVDGHZNAXDULC-CAQTZKSYSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-15-13(14)11(5)12-9(3)7-8(2)10(12)4/h8-9,11-12H,4,6-7H2,1-3,5H3/t8-,9+,11?,12?/m0/s1.
What are the key properties of ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate?
ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]propanoate is sourced from PubChem (CID 11805963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).