methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate

C18H29NO5 — CID 136857021

IUPACmethyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)[C@H](C(=O)OC)C(C)(C)C/C1=N\[C@@H](CC)CO
InChIInChI=1S/C18H29NO5/c1-6-8-13(21)14-12(19-11(7-2)10-20)9-18(3,4)15(16(14)22)17(23)24-5/h11,15,20,22H,6-10H2,1-5H3/b19-12+/t11-,15+/m0/s1
InChIKeyFABJIOBSRLRELU-QFUPWUIRSA-N
MW339.43 g/mol
LogP2.60
Rot. Bonds7

About methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate

methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 136857021) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID136857021
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Namemethyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)[C@H](C(=O)OC)C(C)(C)C/C1=N\[C@@H](CC)CO
InChIInChI=1S/C18H29NO5/c1-6-8-13(21)14-12(19-11(7-2)10-20)9-18(3,4)15(16(14)22)17(23)24-5/h11,15,20,22H,6-10H2,1-5H3/b19-12+/t11-,15+/m0/s1
InChIKeyFABJIOBSRLRELU-QFUPWUIRSA-N
XLogP2.60
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate (CID 136857021) is methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate is CCCC(=O)C1=C(O)[C@H](C(=O)OC)C(C)(C)C/C1=N\[C@@H](CC)CO.
What is the InChIKey of methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is FABJIOBSRLRELU-QFUPWUIRSA-N. The full InChI is InChI=1S/C18H29NO5/c1-6-8-13(21)14-12(19-11(7-2)10-20)9-18(3,4)15(16(14)22)17(23)24-5/h11,15,20,22H,6-10H2,1-5H3/b19-12+/t11-,15+/m0/s1.
What are the key properties of methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate?
methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 136857021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).