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

C14H23NO3 — CID 144599023

IUPACtert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate
SMILESC=C/C=C(\C=C)C(NC(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C14H23NO3/c1-7-9-11(8-2)12(10(3)16)15-13(17)18-14(4,5)6/h7-10,12,16H,1-2H2,3-6H3,(H,15,17)/b11-9+
InChIKeyCALBPSZIHNOKFC-PKNBQFBNSA-N
MW253.34 g/mol
LogP2.56
Rot. Bonds5

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

tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate (PubChem CID 144599023) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate
PubChem CID144599023
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate
SMILESC=C/C=C(\C=C)C(NC(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C14H23NO3/c1-7-9-11(8-2)12(10(3)16)15-13(17)18-14(4,5)6/h7-10,12,16H,1-2H2,3-6H3,(H,15,17)/b11-9+
InChIKeyCALBPSZIHNOKFC-PKNBQFBNSA-N
XLogP2.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-hydroxyhex-4-en-2-yl)carbamate
CID 75431956
(S,E)-tert-Butyl 8-hydroxy-2-methyloct-5-en-4-ylcarbamate
CID 53248331
tert-butyl N-(4-hydroxypent-1-en-3-yl)carbamate
CID 72324601
tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate
CID 130349769
tert-butyl N-[(4E)-5,6-difluoro-1-hydroxy-3-methylidenehepta-4,6-dien-2-yl]carbamate
CID 142559315
tert-butyl N-[(2S)-3-hydroxyhex-5-en-2-yl]carbamate
CID 131165381
tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate
CID 11184515
tert-butyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]carbamate
CID 25137290
tert-butyl N-[(2S,3S,4Z)-3-hydroxyhepta-4,6-dien-2-yl]carbamate
CID 102412243
tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate
CID 121226779
tert-butyl N-(4-hydroxyhex-1-en-3-yl)carbamate
CID 129987168
tert-butyl N-(4-hydroxy-5-methylhex-1-en-3-yl)carbamate
CID 129987169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate (CID 144599023) is tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate is C=C/C=C(\C=C)C(NC(=O)OC(C)(C)C)C(C)O.
What is the InChIKey of tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate?
The InChIKey is CALBPSZIHNOKFC-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H23NO3/c1-7-9-11(8-2)12(10(3)16)15-13(17)18-14(4,5)6/h7-10,12,16H,1-2H2,3-6H3,(H,15,17)/b11-9+.
What are the key properties of tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate?
tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4E)-4-ethenyl-2-hydroxyhepta-4,6-dien-3-yl]carbamate is sourced from PubChem (CID 144599023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).