ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate

C23H32O3 — CID 71098434

IUPACethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate
SMILESCCCOC(C/C=C/CC1(C)C=CC2(C=CCC=C2)C=C1)C(=O)OCC
InChIInChI=1S/C23H32O3/c1-4-19-26-20(21(24)25-5-2)11-7-10-12-22(3)15-17-23(18-16-22)13-8-6-9-14-23/h7-10,13-18,20H,4-6,11-12,19H2,1-3H3/b10-7+
InChIKeyMSGCRPNZPLAYIB-JXMROGBWSA-N
MW356.51 g/mol
LogP5.32
Rot. Bonds9

About ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate

ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate (PubChem CID 71098434) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate
PubChem CID71098434
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Nameethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate
SMILESCCCOC(C/C=C/CC1(C)C=CC2(C=CCC=C2)C=C1)C(=O)OCC
InChIInChI=1S/C23H32O3/c1-4-19-26-20(21(24)25-5-2)11-7-10-12-22(3)15-17-23(18-16-22)13-8-6-9-14-23/h7-10,13-18,20H,4-6,11-12,19H2,1-3H3/b10-7+
InChIKeyMSGCRPNZPLAYIB-JXMROGBWSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate?
The IUPAC name of ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate (CID 71098434) is ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate.
What is the SMILES notation for ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate?
The canonical SMILES for ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate is CCCOC(C/C=C/CC1(C)C=CC2(C=CCC=C2)C=C1)C(=O)OCC.
What is the InChIKey of ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate?
The InChIKey is MSGCRPNZPLAYIB-JXMROGBWSA-N. The full InChI is InChI=1S/C23H32O3/c1-4-19-26-20(21(24)25-5-2)11-7-10-12-22(3)15-17-23(18-16-22)13-8-6-9-14-23/h7-10,13-18,20H,4-6,11-12,19H2,1-3H3/b10-7+.
What are the key properties of ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate?
ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate has a molecular weight of 356.51 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate is sourced from PubChem (CID 71098434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).