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

C12H20O2 — CID 10035585

IUPACethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate
SMILESC=C1C(CC(=O)OCC)[C@H](C)C[C@@H]1C
InChIInChI=1S/C12H20O2/c1-5-14-12(13)7-11-9(3)6-8(2)10(11)4/h8-9,11H,4-7H2,1-3H3/t8-,9+,11?/m0/s1
InChIKeyXMYCRSBSQXPYHK-VUHGHZMFSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds3

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

ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate (PubChem CID 10035585) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate
PubChem CID10035585
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate
SMILESC=C1C(CC(=O)OCC)[C@H](C)C[C@@H]1C
InChIInChI=1S/C12H20O2/c1-5-14-12(13)7-11-9(3)6-8(2)10(11)4/h8-9,11H,4-7H2,1-3H3/t8-,9+,11?/m0/s1
InChIKeyXMYCRSBSQXPYHK-VUHGHZMFSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.79
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]acetate?
The IUPAC name of ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate (CID 10035585) is ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate is C=C1C(CC(=O)OCC)[C@H](C)C[C@@H]1C.
What is the InChIKey of ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate?
The InChIKey is XMYCRSBSQXPYHK-VUHGHZMFSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-14-12(13)7-11-9(3)6-8(2)10(11)4/h8-9,11H,4-7H2,1-3H3/t8-,9+,11?/m0/s1.
What are the key properties of ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate?
ethyl 2-[(3S,5R)-3,5-dimethyl-2-methylidenecyclopentyl]acetate has a molecular weight of 196.29 g/mol, XLogP of 2.79, 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]acetate is sourced from PubChem (CID 10035585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).