tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate

C16H31NO2 — CID 22848989

IUPACtert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate
SMILESCC(C)C/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO2/c1-12(2)9-8-10-14(11-13(3)4)17-15(18)19-16(5,6)7/h8,10,12-14H,9,11H2,1-7H3,(H,17,18)/b10-8+/t14-/m1/s1
InChIKeyZSQBDRSNMOOXTO-QSYFUGGGSA-N
MW269.43 g/mol
LogP4.53
Rot. Bonds6

About tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate

tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate (PubChem CID 22848989) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate
PubChem CID22848989
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Nametert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate
SMILESCC(C)C/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO2/c1-12(2)9-8-10-14(11-13(3)4)17-15(18)19-16(5,6)7/h8,10,12-14H,9,11H2,1-7H3,(H,17,18)/b10-8+/t14-/m1/s1
InChIKeyZSQBDRSNMOOXTO-QSYFUGGGSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate (CID 22848989) is tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate is CC(C)C/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate?
The InChIKey is ZSQBDRSNMOOXTO-QSYFUGGGSA-N. The full InChI is InChI=1S/C16H31NO2/c1-12(2)9-8-10-14(11-13(3)4)17-15(18)19-16(5,6)7/h8,10,12-14H,9,11H2,1-7H3,(H,17,18)/b10-8+/t14-/m1/s1.
What are the key properties of tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate?
tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate has a molecular weight of 269.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate is sourced from PubChem (CID 22848989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).