ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate

C17H26O4 — CID 163515833

IUPACethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)[C@@H]1CCC=C(/C=C/C(=O)OC)C1
InChIInChI=1S/C17H26O4/c1-5-21-17(19)13(3)12(2)15-8-6-7-14(11-15)9-10-16(18)20-4/h7,9-10,12-13,15H,5-6,8,11H2,1-4H3/b10-9+/t12?,13?,15-/m1/s1
InChIKeyDGQNDTSSEBPWSY-KKAXEBHESA-N
MW294.39 g/mol
LogP3.28
Rot. Bonds6

About ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate

ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate (PubChem CID 163515833) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate
PubChem CID163515833
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C)[C@@H]1CCC=C(/C=C/C(=O)OC)C1
InChIInChI=1S/C17H26O4/c1-5-21-17(19)13(3)12(2)15-8-6-7-14(11-15)9-10-16(18)20-4/h7,9-10,12-13,15H,5-6,8,11H2,1-4H3/b10-9+/t12?,13?,15-/m1/s1
InChIKeyDGQNDTSSEBPWSY-KKAXEBHESA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate?
The IUPAC name of ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate (CID 163515833) is ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate.
What is the SMILES notation for ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate?
The canonical SMILES for ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate is CCOC(=O)C(C)C(C)[C@@H]1CCC=C(/C=C/C(=O)OC)C1.
What is the InChIKey of ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate?
The InChIKey is DGQNDTSSEBPWSY-KKAXEBHESA-N. The full InChI is InChI=1S/C17H26O4/c1-5-21-17(19)13(3)12(2)15-8-6-7-14(11-15)9-10-16(18)20-4/h7,9-10,12-13,15H,5-6,8,11H2,1-4H3/b10-9+/t12?,13?,15-/m1/s1.
What are the key properties of ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate?
ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate has a molecular weight of 294.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate is sourced from PubChem (CID 163515833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).