ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate

C17H26O4 — CID 139030427

IUPACethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate
SMILESCCCCC1=C(/C=C/C(=O)OC)CCC(C(=O)OCC)C1
InChIInChI=1S/C17H26O4/c1-4-6-7-14-12-15(17(19)21-5-2)9-8-13(14)10-11-16(18)20-3/h10-11,15H,4-9,12H2,1-3H3/b11-10+
InChIKeyAPAYHSFVOOWYRL-ZHACJKMWSA-N
MW294.39 g/mol
LogP3.57
Rot. Bonds7

About ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate

ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate (PubChem CID 139030427) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate
PubChem CID139030427
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate
SMILESCCCCC1=C(/C=C/C(=O)OC)CCC(C(=O)OCC)C1
InChIInChI=1S/C17H26O4/c1-4-6-7-14-12-15(17(19)21-5-2)9-8-13(14)10-11-16(18)20-3/h10-11,15H,4-9,12H2,1-3H3/b11-10+
InChIKeyAPAYHSFVOOWYRL-ZHACJKMWSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate (CID 139030427) is ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate is CCCCC1=C(/C=C/C(=O)OC)CCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is APAYHSFVOOWYRL-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-6-7-14-12-15(17(19)21-5-2)9-8-13(14)10-11-16(18)20-3/h10-11,15H,4-9,12H2,1-3H3/b11-10+.
What are the key properties of ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate?
ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 139030427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).