methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate

C14H22O4 — CID 122392803

IUPACmethyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate
SMILESCOC[C@H](O)/C=C/C=C=C(C(=O)OC)C(C)(C)C
InChIInChI=1S/C14H22O4/c1-14(2,3)12(13(16)18-5)9-7-6-8-11(15)10-17-4/h6-8,11,15H,10H2,1-5H3/b8-6+/t9?,11-/m1/s1
InChIKeyGOQCKFMKPKVWAN-XSSCVWDPSA-N
MW254.33 g/mol
LogP1.85
Rot. Bonds5

About methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate

methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate (PubChem CID 122392803) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate.

Molecular Properties

Compound Namemethyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate
PubChem CID122392803
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate
SMILESCOC[C@H](O)/C=C/C=C=C(C(=O)OC)C(C)(C)C
InChIInChI=1S/C14H22O4/c1-14(2,3)12(13(16)18-5)9-7-6-8-11(15)10-17-4/h6-8,11,15H,10H2,1-5H3/b8-6+/t9?,11-/m1/s1
InChIKeyGOQCKFMKPKVWAN-XSSCVWDPSA-N
XLogP1.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate?
The IUPAC name of methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate (CID 122392803) is methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate.
What is the SMILES notation for methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate?
The canonical SMILES for methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate is COC[C@H](O)/C=C/C=C=C(C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate?
The InChIKey is GOQCKFMKPKVWAN-XSSCVWDPSA-N. The full InChI is InChI=1S/C14H22O4/c1-14(2,3)12(13(16)18-5)9-7-6-8-11(15)10-17-4/h6-8,11,15H,10H2,1-5H3/b8-6+/t9?,11-/m1/s1.
What are the key properties of methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate?
methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate has a molecular weight of 254.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,7R)-2-tert-butyl-7-hydroxy-8-methoxyocta-2,3,5-trienoate is sourced from PubChem (CID 122392803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).