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

C19H35NO3 — CID 129270046

IUPACtert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate
SMILESC/C=C(\C)C(O)(CCCN(CC)C(=O)OC(C)(C)C)/C(C)=C/C
InChIInChI=1S/C19H35NO3/c1-9-15(4)19(22,16(5)10-2)13-12-14-20(11-3)17(21)23-18(6,7)8/h9-10,22H,11-14H2,1-8H3/b15-9+,16-10+
InChIKeyLTNDHYTZEZPVRU-KAVGSWPWSA-N
MW325.49 g/mol
LogP4.69
Rot. Bonds7

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

tert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate (PubChem CID 129270046) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate
PubChem CID129270046
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nametert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate
SMILESC/C=C(\C)C(O)(CCCN(CC)C(=O)OC(C)(C)C)/C(C)=C/C
InChIInChI=1S/C19H35NO3/c1-9-15(4)19(22,16(5)10-2)13-12-14-20(11-3)17(21)23-18(6,7)8/h9-10,22H,11-14H2,1-8H3/b15-9+,16-10+
InChIKeyLTNDHYTZEZPVRU-KAVGSWPWSA-N
XLogP4.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.69
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-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate (CID 129270046) is tert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate is C/C=C(\C)C(O)(CCCN(CC)C(=O)OC(C)(C)C)/C(C)=C/C.
What is the InChIKey of tert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate?
The InChIKey is LTNDHYTZEZPVRU-KAVGSWPWSA-N. The full InChI is InChI=1S/C19H35NO3/c1-9-15(4)19(22,16(5)10-2)13-12-14-20(11-3)17(21)23-18(6,7)8/h9-10,22H,11-14H2,1-8H3/b15-9+,16-10+.
What are the key properties of tert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate?
tert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate has a molecular weight of 325.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylhept-5-enyl]-N-ethylcarbamate is sourced from PubChem (CID 129270046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).