ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate

C23H40O6 — CID 71032987

IUPACethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate
SMILESCCOC(=O)CCCOC1=CCCC(CCCCCCO)[C@@H]1CCC(=O)OCC
InChIInChI=1S/C23H40O6/c1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2/h13,19-20,24H,3-12,14-18H2,1-2H3/t19?,20-/m0/s1
InChIKeyUMLAWSNJNMEHEO-ANYOKISRSA-N
MW412.57 g/mol
LogP4.54
Rot. Bonds16

About ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate

ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate (PubChem CID 71032987) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate
PubChem CID71032987
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Nameethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate
SMILESCCOC(=O)CCCOC1=CCCC(CCCCCCO)[C@@H]1CCC(=O)OCC
InChIInChI=1S/C23H40O6/c1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2/h13,19-20,24H,3-12,14-18H2,1-2H3/t19?,20-/m0/s1
InChIKeyUMLAWSNJNMEHEO-ANYOKISRSA-N
XLogP4.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate?
The IUPAC name of ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate (CID 71032987) is ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate is CCOC(=O)CCCOC1=CCCC(CCCCCCO)[C@@H]1CCC(=O)OCC.
What is the InChIKey of ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate?
The InChIKey is UMLAWSNJNMEHEO-ANYOKISRSA-N. The full InChI is InChI=1S/C23H40O6/c1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2/h13,19-20,24H,3-12,14-18H2,1-2H3/t19?,20-/m0/s1.
What are the key properties of ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate?
ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate has a molecular weight of 412.57 g/mol, XLogP of 4.54, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6S)-6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexen-1-yl]oxybutanoate is sourced from PubChem (CID 71032987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).