ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate

C23H32O2S — CID 70918896

IUPACethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate
SMILESCCCSC(CC/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)C(=O)OCC
InChIInChI=1S/C23H32O2S/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/h8-10,12-18,20H,4-7,11,19H2,1-3H3/b12-10-
InChIKeyLOVQQBDLMFYHGY-BENRWUELSA-N
MW372.57 g/mol
LogP6.03
Rot. Bonds9

About ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate

ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate (PubChem CID 70918896) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate
PubChem CID70918896
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Nameethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate
SMILESCCCSC(CC/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)C(=O)OCC
InChIInChI=1S/C23H32O2S/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/h8-10,12-18,20H,4-7,11,19H2,1-3H3/b12-10-
InChIKeyLOVQQBDLMFYHGY-BENRWUELSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 56.03
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 (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate?
The IUPAC name of ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate (CID 70918896) is ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate.
What is the SMILES notation for ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate?
The canonical SMILES for ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate is CCCSC(CC/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)C(=O)OCC.
What is the InChIKey of ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate?
The InChIKey is LOVQQBDLMFYHGY-BENRWUELSA-N. The full InChI is InChI=1S/C23H32O2S/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/h8-10,12-18,20H,4-7,11,19H2,1-3H3/b12-10-.
What are the key properties of ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate?
ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate has a molecular weight of 372.57 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propylsulfanylhex-5-enoate is sourced from PubChem (CID 70918896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).