methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate

C19H34O4 — CID 10616139

IUPACmethyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate
SMILESCCCCCC(O)/C=C/[C@H]1CCC[C@](O)(CCCC(=O)OC)C1
InChIInChI=1S/C19H34O4/c1-3-4-5-9-17(20)12-11-16-8-6-13-19(22,15-16)14-7-10-18(21)23-2/h11-12,16-17,20,22H,3-10,13-15H2,1-2H3/b12-11+/t16-,17?,19+/m1/s1
InChIKeyQWJULMZQLQUNFL-GBLBIJKVSA-N
MW326.48 g/mol
LogP3.75
Rot. Bonds10

About methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate

methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate (PubChem CID 10616139) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate
PubChem CID10616139
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namemethyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate
SMILESCCCCCC(O)/C=C/[C@H]1CCC[C@](O)(CCCC(=O)OC)C1
InChIInChI=1S/C19H34O4/c1-3-4-5-9-17(20)12-11-16-8-6-13-19(22,15-16)14-7-10-18(21)23-2/h11-12,16-17,20,22H,3-10,13-15H2,1-2H3/b12-11+/t16-,17?,19+/m1/s1
InChIKeyQWJULMZQLQUNFL-GBLBIJKVSA-N
XLogP3.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate?
The IUPAC name of methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate (CID 10616139) is methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate.
What is the SMILES notation for methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate?
The canonical SMILES for methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate is CCCCCC(O)/C=C/[C@H]1CCC[C@](O)(CCCC(=O)OC)C1.
What is the InChIKey of methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate?
The InChIKey is QWJULMZQLQUNFL-GBLBIJKVSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-5-9-17(20)12-11-16-8-6-13-19(22,15-16)14-7-10-18(21)23-2/h11-12,16-17,20,22H,3-10,13-15H2,1-2H3/b12-11+/t16-,17?,19+/m1/s1.
What are the key properties of methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate?
methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate has a molecular weight of 326.48 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate is sourced from PubChem (CID 10616139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).