4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide

C17H31NO3 — CID 70946433

IUPAC4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide
SMILESC/C=C/[C@@H](O)[C@H](CO)NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-5-6-15(20)14(11-19)18-16(21)12-7-9-13(10-8-12)17(2,3)4/h5-6,12-15,19-20H,7-11H2,1-4H3,(H,18,21)/b6-5+/t12?,13?,14-,15+/m0/s1
InChIKeyJIYLMGWUQUPJCT-FGYZKDHASA-N
MW297.44 g/mol
LogP2.25
Rot. Bonds5

About 4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide

4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide (PubChem CID 70946433) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide
PubChem CID70946433
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide
SMILESC/C=C/[C@@H](O)[C@H](CO)NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-5-6-15(20)14(11-19)18-16(21)12-7-9-13(10-8-12)17(2,3)4/h5-6,12-15,19-20H,7-11H2,1-4H3,(H,18,21)/b6-5+/t12?,13?,14-,15+/m0/s1
InChIKeyJIYLMGWUQUPJCT-FGYZKDHASA-N
XLogP2.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide (CID 70946433) is 4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide is C/C=C/[C@@H](O)[C@H](CO)NC(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide?
The InChIKey is JIYLMGWUQUPJCT-FGYZKDHASA-N. The full InChI is InChI=1S/C17H31NO3/c1-5-6-15(20)14(11-19)18-16(21)12-7-9-13(10-8-12)17(2,3)4/h5-6,12-15,19-20H,7-11H2,1-4H3,(H,18,21)/b6-5+/t12?,13?,14-,15+/m0/s1.
What are the key properties of 4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide?
4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide has a molecular weight of 297.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E,2S,3R)-1,3-dihydroxyhex-4-en-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70946433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).