trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate

C13H20O3 — CID 53305501

IUPACtrans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate
SMILESC=CCCCO[C@H]1C[C@@]1(C)C(=O)OCC=C
InChIInChI=1S/C13H20O3/c1-4-6-7-9-15-11-10-13(11,3)12(14)16-8-5-2/h4-5,11H,1-2,6-10H2,3H3/t11-,13+/m0/s1
InChIKeyPDIPLNRCHSPEEY-WCQYABFASA-N
MW224.30 g/mol
LogP2.48
Rot. Bonds8

About trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate

trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate (PubChem CID 53305501) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate
PubChem CID53305501
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametrans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate
SMILESC=CCCCO[C@H]1C[C@@]1(C)C(=O)OCC=C
InChIInChI=1S/C13H20O3/c1-4-6-7-9-15-11-10-13(11,3)12(14)16-8-5-2/h4-5,11H,1-2,6-10H2,3H3/t11-,13+/m0/s1
InChIKeyPDIPLNRCHSPEEY-WCQYABFASA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate?
The IUPAC name of trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate (CID 53305501) is trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate.
What is the SMILES notation for trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate?
The canonical SMILES for trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate is C=CCCCO[C@H]1C[C@@]1(C)C(=O)OCC=C.
What is the InChIKey of trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate?
The InChIKey is PDIPLNRCHSPEEY-WCQYABFASA-N. The full InChI is InChI=1S/C13H20O3/c1-4-6-7-9-15-11-10-13(11,3)12(14)16-8-5-2/h4-5,11H,1-2,6-10H2,3H3/t11-,13+/m0/s1.
What are the key properties of trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate?
trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate is sourced from PubChem (CID 53305501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).