ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate

C13H22O2 — CID 54771447

IUPACethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)CCC1CC1(C)C
InChIInChI=1S/C13H22O2/c1-5-15-12(14)8-10(2)6-7-11-9-13(11,3)4/h8,11H,5-7,9H2,1-4H3/b10-8+
InChIKeyCRYNUPZRCUTTNK-CSKARUKUSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds5

About ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate

ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate (PubChem CID 54771447) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate
PubChem CID54771447
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)CCC1CC1(C)C
InChIInChI=1S/C13H22O2/c1-5-15-12(14)8-10(2)6-7-11-9-13(11,3)4/h8,11H,5-7,9H2,1-4H3/b10-8+
InChIKeyCRYNUPZRCUTTNK-CSKARUKUSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate?
The IUPAC name of ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate (CID 54771447) is ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate is CCOC(=O)/C=C(\C)CCC1CC1(C)C.
What is the InChIKey of ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate?
The InChIKey is CRYNUPZRCUTTNK-CSKARUKUSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-12(14)8-10(2)6-7-11-9-13(11,3)4/h8,11H,5-7,9H2,1-4H3/b10-8+.
What are the key properties of ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate?
ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enoate is sourced from PubChem (CID 54771447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).