tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate

C12H23NO3 — CID 24949506

IUPACtert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate
SMILESC=CC[C@@H](O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-5-7-10(14)8-6-9-13-11(15)16-12(2,3)4/h5,10,14H,1,6-9H2,2-4H3,(H,13,15)/t10-/m1/s1
InChIKeyHVBSLDMKCGDAKB-SNVBAGLBSA-N
MW229.32 g/mol
LogP2.23
Rot. Bonds6

About tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate

tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate (PubChem CID 24949506) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate
PubChem CID24949506
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate
SMILESC=CC[C@@H](O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-5-7-10(14)8-6-9-13-11(15)16-12(2,3)4/h5,10,14H,1,6-9H2,2-4H3,(H,13,15)/t10-/m1/s1
InChIKeyHVBSLDMKCGDAKB-SNVBAGLBSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate (CID 24949506) is tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate is C=CC[C@@H](O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate?
The InChIKey is HVBSLDMKCGDAKB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-7-10(14)8-6-9-13-11(15)16-12(2,3)4/h5,10,14H,1,6-9H2,2-4H3,(H,13,15)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate?
tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-hydroxyhept-6-enyl]carbamate is sourced from PubChem (CID 24949506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).