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

C22H30O2S — CID 70918893

IUPACethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate
SMILESCCOC(=O)C(CC/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)SCC
InChIInChI=1S/C22H30O2S/c1-4-24-20(23)19(25-5-2)11-7-10-12-21(3)15-17-22(18-16-21)13-8-6-9-14-22/h8-10,12-19H,4-7,11H2,1-3H3/b12-10-
InChIKeyKEJQSXOZKAYFCR-BENRWUELSA-N
MW358.55 g/mol
LogP5.64
Rot. Bonds8

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

ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate (PubChem CID 70918893) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate
PubChem CID70918893
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Nameethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate
SMILESCCOC(=O)C(CC/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)SCC
InChIInChI=1S/C22H30O2S/c1-4-24-20(23)19(25-5-2)11-7-10-12-21(3)15-17-22(18-16-21)13-8-6-9-14-22/h8-10,12-19H,4-7,11H2,1-3H3/b12-10-
InChIKeyKEJQSXOZKAYFCR-BENRWUELSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.64
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)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate?
The IUPAC name of ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate (CID 70918893) is ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate.
What is the SMILES notation for ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate?
The canonical SMILES for ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate is CCOC(=O)C(CC/C=C\C1(C)C=CC2(C=CCC=C2)C=C1)SCC.
What is the InChIKey of ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate?
The InChIKey is KEJQSXOZKAYFCR-BENRWUELSA-N. The full InChI is InChI=1S/C22H30O2S/c1-4-24-20(23)19(25-5-2)11-7-10-12-21(3)15-17-22(18-16-21)13-8-6-9-14-22/h8-10,12-19H,4-7,11H2,1-3H3/b12-10-.
What are the key properties of ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate?
ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate has a molecular weight of 358.55 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-ethylsulfanyl-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)hex-5-enoate is sourced from PubChem (CID 70918893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).