methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate

C17H23NO4 — CID 14608607

IUPACmethyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate
SMILESCOC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc1cnco1
InChIInChI=1S/C17H23NO4/c1-13(15(19)17(2,3)16(20)21-4)9-7-5-6-8-10-14-11-18-12-22-14/h5-9,11-12,15,19H,10H2,1-4H3/b7-5-,8-6+,13-9-/t15-/m1/s1
InChIKeyNWDTXLYPSKCNJG-HVXKYVLISA-N
MW305.37 g/mol
LogP2.84
Rot. Bonds7

About methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate

methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate (PubChem CID 14608607) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate.

Molecular Properties

Compound Namemethyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate
PubChem CID14608607
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate
SMILESCOC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc1cnco1
InChIInChI=1S/C17H23NO4/c1-13(15(19)17(2,3)16(20)21-4)9-7-5-6-8-10-14-11-18-12-22-14/h5-9,11-12,15,19H,10H2,1-4H3/b7-5-,8-6+,13-9-/t15-/m1/s1
InChIKeyNWDTXLYPSKCNJG-HVXKYVLISA-N
XLogP2.84
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate?
The IUPAC name of methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate (CID 14608607) is methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate.
What is the SMILES notation for methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate?
The canonical SMILES for methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate is COC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc1cnco1.
What is the InChIKey of methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate?
The InChIKey is NWDTXLYPSKCNJG-HVXKYVLISA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(15(19)17(2,3)16(20)21-4)9-7-5-6-8-10-14-11-18-12-22-14/h5-9,11-12,15,19H,10H2,1-4H3/b7-5-,8-6+,13-9-/t15-/m1/s1.
What are the key properties of methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate?
methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate has a molecular weight of 305.37 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoate is sourced from PubChem (CID 14608607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).