tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate

C14H27NO4 — CID 135038403

IUPACtert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate
SMILESCC=C[C@H](CCCNC(=O)OC(C)(C)C)OCOC
InChIInChI=1S/C14H27NO4/c1-6-8-12(18-11-17-5)9-7-10-15-13(16)19-14(2,3)4/h6,8,12H,7,9-11H2,1-5H3,(H,15,16)/t12-/m1/s1
InChIKeyJBRIUCWNFYVSEH-GFCCVEGCSA-N
MW273.37 g/mol
LogP2.86
Rot. Bonds8

About tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate

tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate (PubChem CID 135038403) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate
PubChem CID135038403
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nametert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate
SMILESCC=C[C@H](CCCNC(=O)OC(C)(C)C)OCOC
InChIInChI=1S/C14H27NO4/c1-6-8-12(18-11-17-5)9-7-10-15-13(16)19-14(2,3)4/h6,8,12H,7,9-11H2,1-5H3,(H,15,16)/t12-/m1/s1
InChIKeyJBRIUCWNFYVSEH-GFCCVEGCSA-N
XLogP2.86
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(methoxymethoxy)hept-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate (CID 135038403) is tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate is CC=C[C@H](CCCNC(=O)OC(C)(C)C)OCOC.
What is the InChIKey of tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate?
The InChIKey is JBRIUCWNFYVSEH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H27NO4/c1-6-8-12(18-11-17-5)9-7-10-15-13(16)19-14(2,3)4/h6,8,12H,7,9-11H2,1-5H3,(H,15,16)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate?
tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate has a molecular weight of 273.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(methoxymethoxy)hept-5-enyl]carbamate is sourced from PubChem (CID 135038403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).