tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C22H41NO5 — CID 58679936

IUPACtert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COC(C)(C)O[C@@H]1/C=C/CCCCCCCCCO
InChIInChI=1S/C22H41NO5/c1-21(2,3)28-20(25)23-18-17-26-22(4,5)27-19(18)15-13-11-9-7-6-8-10-12-14-16-24/h13,15,18-19,24H,6-12,14,16-17H2,1-5H3,(H,23,25)/b15-13+/t18-,19+/m0/s1
InChIKeyMRFJXTRKQCEXDP-ZTIKBKQBSA-N
MW399.57 g/mol
LogP4.70
Rot. Bonds11

About tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 58679936) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID58679936
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Nametert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COC(C)(C)O[C@@H]1/C=C/CCCCCCCCCO
InChIInChI=1S/C22H41NO5/c1-21(2,3)28-20(25)23-18-17-26-22(4,5)27-19(18)15-13-11-9-7-6-8-10-12-14-16-24/h13,15,18-19,24H,6-12,14,16-17H2,1-5H3,(H,23,25)/b15-13+/t18-,19+/m0/s1
InChIKeyMRFJXTRKQCEXDP-ZTIKBKQBSA-N
XLogP4.70
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 58679936) is tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COC(C)(C)O[C@@H]1/C=C/CCCCCCCCCO.
What is the InChIKey of tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is MRFJXTRKQCEXDP-ZTIKBKQBSA-N. The full InChI is InChI=1S/C22H41NO5/c1-21(2,3)28-20(25)23-18-17-26-22(4,5)27-19(18)15-13-11-9-7-6-8-10-12-14-16-24/h13,15,18-19,24H,6-12,14,16-17H2,1-5H3,(H,23,25)/b15-13+/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 399.57 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5S)-4-[(E)-11-hydroxyundec-1-enyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 58679936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).