tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol

C14H31NO4 — CID 143641006

IUPACtert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol
SMILESC/C=C/CC(CO)NC(=O)OC(C)(C)C.CC.CO
InChIInChI=1S/C11H21NO3.C2H6.CH4O/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4;2*1-2/h5-6,9,13H,7-8H2,1-4H3,(H,12,14);1-2H3;2H,1H3/b6-5+;;
InChIKeyDVZWFCGPFQSTMP-TXOOBNKBSA-N
MW277.41 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol

tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol (PubChem CID 143641006) has the molecular formula C14H31NO4 and a molecular weight of 277.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol
PubChem CID143641006
Molecular FormulaC14H31NO4
Molecular Weight277.41 g/mol
Exact Mass277.23
IUPAC Nametert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol
SMILESC/C=C/CC(CO)NC(=O)OC(C)(C)C.CC.CO
InChIInChI=1S/C11H21NO3.C2H6.CH4O/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4;2*1-2/h5-6,9,13H,7-8H2,1-4H3,(H,12,14);1-2H3;2H,1H3/b6-5+;;
InChIKeyDVZWFCGPFQSTMP-TXOOBNKBSA-N
XLogP2.47
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol?
The IUPAC name of tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol (CID 143641006) is tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol.
What is the SMILES notation for tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol?
The canonical SMILES for tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol is C/C=C/CC(CO)NC(=O)OC(C)(C)C.CC.CO.
What is the InChIKey of tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol?
The InChIKey is DVZWFCGPFQSTMP-TXOOBNKBSA-N. The full InChI is InChI=1S/C11H21NO3.C2H6.CH4O/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4;2*1-2/h5-6,9,13H,7-8H2,1-4H3,(H,12,14);1-2H3;2H,1H3/b6-5+;;.
What are the key properties of tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol?
tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol has a molecular weight of 277.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate;ethane;methanol is sourced from PubChem (CID 143641006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).