tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate

C20H37NO3 — CID 145332819

IUPACtert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate
SMILESC/C=C(/C)C(O)(CCCN(CCC)C(=O)OC(C)(C)C)/C(C)=C/C
InChIInChI=1S/C20H37NO3/c1-9-14-21(18(22)24-19(6,7)8)15-12-13-20(23,16(4)10-2)17(5)11-3/h10-11,23H,9,12-15H2,1-8H3/b16-10-,17-11+
InChIKeyVEFOLNUWQDPSID-VRNBXGKJSA-N
MW339.52 g/mol
LogP5.08
Rot. Bonds8

About tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate

tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate (PubChem CID 145332819) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate
PubChem CID145332819
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Nametert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate
SMILESC/C=C(/C)C(O)(CCCN(CCC)C(=O)OC(C)(C)C)/C(C)=C/C
InChIInChI=1S/C20H37NO3/c1-9-14-21(18(22)24-19(6,7)8)15-12-13-20(23,16(4)10-2)17(5)11-3/h10-11,23H,9,12-15H2,1-8H3/b16-10-,17-11+
InChIKeyVEFOLNUWQDPSID-VRNBXGKJSA-N
XLogP5.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
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 tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate (CID 145332819) is tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate is C/C=C(/C)C(O)(CCCN(CCC)C(=O)OC(C)(C)C)/C(C)=C/C.
What is the InChIKey of tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate?
The InChIKey is VEFOLNUWQDPSID-VRNBXGKJSA-N. The full InChI is InChI=1S/C20H37NO3/c1-9-14-21(18(22)24-19(6,7)8)15-12-13-20(23,16(4)10-2)17(5)11-3/h10-11,23H,9,12-15H2,1-8H3/b16-10-,17-11+.
What are the key properties of tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate?
tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate has a molecular weight of 339.52 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-propylcarbamate is sourced from PubChem (CID 145332819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).