ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate

C22H36O4S — CID 54574039

IUPACethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate
SMILESCCCCCC=CC(SC)C1(CC=CCCCC(=O)OCC)CCOC1=O
InChIInChI=1S/C22H36O4S/c1-4-6-7-8-11-14-19(27-3)22(17-18-26-21(22)24)16-13-10-9-12-15-20(23)25-5-2/h10-11,13-14,19H,4-9,12,15-18H2,1-3H3
InChIKeyZZHUMGSNTWZLRF-UHFFFAOYSA-N
MW396.59 g/mol
LogP5.47
Rot. Bonds14

About ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate

ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate (PubChem CID 54574039) has the molecular formula C22H36O4S and a molecular weight of 396.59 g/mol. Its IUPAC name is ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate.

Molecular Properties

Compound Nameethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate
PubChem CID54574039
Molecular FormulaC22H36O4S
Molecular Weight396.59 g/mol
Exact Mass396.23
IUPAC Nameethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate
SMILESCCCCCC=CC(SC)C1(CC=CCCCC(=O)OCC)CCOC1=O
InChIInChI=1S/C22H36O4S/c1-4-6-7-8-11-14-19(27-3)22(17-18-26-21(22)24)16-13-10-9-12-15-20(23)25-5-2/h10-11,13-14,19H,4-9,12,15-18H2,1-3H3
InChIKeyZZHUMGSNTWZLRF-UHFFFAOYSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate?
The IUPAC name of ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate (CID 54574039) is ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate.
What is the SMILES notation for ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate?
The canonical SMILES for ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate is CCCCCC=CC(SC)C1(CC=CCCCC(=O)OCC)CCOC1=O.
What is the InChIKey of ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate?
The InChIKey is ZZHUMGSNTWZLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4S/c1-4-6-7-8-11-14-19(27-3)22(17-18-26-21(22)24)16-13-10-9-12-15-20(23)25-5-2/h10-11,13-14,19H,4-9,12,15-18H2,1-3H3.
What are the key properties of ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate?
ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate has a molecular weight of 396.59 g/mol, XLogP of 5.47, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate is sourced from PubChem (CID 54574039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).