tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate

C18H35NO3 — CID 10448311

IUPACtert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate
SMILESCCCCCCC/C=C/CC[C@@H](O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-12-13-14-16(20)15-19-17(21)22-18(2,3)4/h11-12,16,20H,5-10,13-15H2,1-4H3,(H,19,21)/b12-11+/t16-/m1/s1
InChIKeySHNYLPPKLKXYHY-LPQFERQCSA-N
MW313.48 g/mol
LogP4.57
Rot. Bonds11

About tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate

tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate (PubChem CID 10448311) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate
PubChem CID10448311
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Nametert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate
SMILESCCCCCCC/C=C/CC[C@@H](O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-12-13-14-16(20)15-19-17(21)22-18(2,3)4/h11-12,16,20H,5-10,13-15H2,1-4H3,(H,19,21)/b12-11+/t16-/m1/s1
InChIKeySHNYLPPKLKXYHY-LPQFERQCSA-N
XLogP4.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.57
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-[(E,2R)-2-hydroxytridec-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate (CID 10448311) is tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate is CCCCCCC/C=C/CC[C@@H](O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate?
The InChIKey is SHNYLPPKLKXYHY-LPQFERQCSA-N. The full InChI is InChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-12-13-14-16(20)15-19-17(21)22-18(2,3)4/h11-12,16,20H,5-10,13-15H2,1-4H3,(H,19,21)/b12-11+/t16-/m1/s1.
What are the key properties of tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate?
tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate has a molecular weight of 313.48 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R)-2-hydroxytridec-5-enyl]carbamate is sourced from PubChem (CID 10448311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).