tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate

C12H21NO3 — CID 102412243

IUPACtert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate
SMILESC=C/C=C\[C@H](O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-8-10(14)9(2)13-11(15)16-12(3,4)5/h6-10,14H,1H2,2-5H3,(H,13,15)/b8-7-/t9-,10-/m0/s1
InChIKeyIIXXNDBOMIPQTK-OWSSEVEYSA-N
MW227.30 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate

tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate (PubChem CID 102412243) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate
PubChem CID102412243
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate
SMILESC=C/C=C\[C@H](O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-8-10(14)9(2)13-11(15)16-12(3,4)5/h6-10,14H,1H2,2-5H3,(H,13,15)/b8-7-/t9-,10-/m0/s1
InChIKeyIIXXNDBOMIPQTK-OWSSEVEYSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate (CID 102412243) is tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate is C=C/C=C\[C@H](O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate?
The InChIKey is IIXXNDBOMIPQTK-OWSSEVEYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7-8-10(14)9(2)13-11(15)16-12(3,4)5/h6-10,14H,1H2,2-5H3,(H,13,15)/b8-7-/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate?
tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate is sourced from PubChem (CID 102412243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).