cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C17H20O5 — CID 139605031

IUPACcis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(=C[C@H]1[C@H](C(=O)O)C1(C)C)Oc1ccccc1
InChIInChI=1S/C17H20O5/c1-4-21-16(20)13(22-11-8-6-5-7-9-11)10-12-14(15(18)19)17(12,2)3/h5-10,12,14H,4H2,1-3H3,(H,18,19)/t12-,14+/m0/s1
InChIKeyJADPLBPOXAFIQR-GXTWGEPZSA-N
MW304.34 g/mol
LogP2.87
Rot. Bonds6

About cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 139605031) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID139605031
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namecis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(=C[C@H]1[C@H](C(=O)O)C1(C)C)Oc1ccccc1
InChIInChI=1S/C17H20O5/c1-4-21-16(20)13(22-11-8-6-5-7-9-11)10-12-14(15(18)19)17(12,2)3/h5-10,12,14H,4H2,1-3H3,(H,18,19)/t12-,14+/m0/s1
InChIKeyJADPLBPOXAFIQR-GXTWGEPZSA-N
XLogP2.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141188505
(1R)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 68935699
trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12881554
ethyl (Z)-2-ethoxy-3-phenoxyprop-2-enoate
CID 142680808
trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 101202884
3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88738523
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 152750559
trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22810822

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 139605031) is cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=O)C(=C[C@H]1[C@H](C(=O)O)C1(C)C)Oc1ccccc1.
What is the InChIKey of cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JADPLBPOXAFIQR-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H20O5/c1-4-21-16(20)13(22-11-8-6-5-7-9-11)10-12-14(15(18)19)17(12,2)3/h5-10,12,14H,4H2,1-3H3,(H,18,19)/t12-,14+/m0/s1.
What are the key properties of cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 304.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 139605031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).