cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate

C20H28O2 — CID 102475400

IUPACcis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate
SMILESCCCCCC/C=C/[C@@]1(c2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C20H28O2/c1-3-5-6-7-8-12-15-20(17-13-10-9-11-14-17)16-18(20)19(21)22-4-2/h9-15,18H,3-8,16H2,1-2H3/b15-12+/t18-,20-/m0/s1
InChIKeyILFNCFXJXSCPPX-KXXLANPWSA-N
MW300.44 g/mol
LogP5.03
Rot. Bonds9

About cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate (PubChem CID 102475400) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate
PubChem CID102475400
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Namecis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate
SMILESCCCCCC/C=C/[C@@]1(c2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C20H28O2/c1-3-5-6-7-8-12-15-20(17-13-10-9-11-14-17)16-18(20)19(21)22-4-2/h9-15,18H,3-8,16H2,1-2H3/b15-12+/t18-,20-/m0/s1
InChIKeyILFNCFXJXSCPPX-KXXLANPWSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-phenyl-2-propan-2-yloxycyclopropane-1-carboxylate
CID 568159
[(E)-dodec-2-enyl] 2-phenylcyclopropane-1-carboxylate
CID 91723847
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ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate
CID 125469612
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl docos-2-enoate
CID 54459055
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate (CID 102475400) is cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate is CCCCCC/C=C/[C@@]1(c2ccccc2)C[C@H]1C(=O)OCC.
What is the InChIKey of cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate?
The InChIKey is ILFNCFXJXSCPPX-KXXLANPWSA-N. The full InChI is InChI=1S/C20H28O2/c1-3-5-6-7-8-12-15-20(17-13-10-9-11-14-17)16-18(20)19(21)22-4-2/h9-15,18H,3-8,16H2,1-2H3/b15-12+/t18-,20-/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 102475400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).