ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate

C9H14O2 — CID 101160794

IUPACethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1C[C@@H]1C
InChIInChI=1S/C9H14O2/c1-3-11-9(10)5-4-8-6-7(8)2/h4-5,7-8H,3,6H2,1-2H3/b5-4+/t7-,8-/m0/s1
InChIKeySZQSXNJITSXCOO-VEVSIANRSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds3

About ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate

ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate (PubChem CID 101160794) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
PubChem CID101160794
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1C[C@@H]1C
InChIInChI=1S/C9H14O2/c1-3-11-9(10)5-4-8-6-7(8)2/h4-5,7-8H,3,6H2,1-2H3/b5-4+/t7-,8-/m0/s1
InChIKeySZQSXNJITSXCOO-VEVSIANRSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
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)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate (CID 101160794) is ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1C[C@@H]1C.
What is the InChIKey of ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate?
The InChIKey is SZQSXNJITSXCOO-VEVSIANRSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-11-9(10)5-4-8-6-7(8)2/h4-5,7-8H,3,6H2,1-2H3/b5-4+/t7-,8-/m0/s1.
What are the key properties of ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate?
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate has a molecular weight of 154.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate is sourced from PubChem (CID 101160794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).