tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate

C19H35NO2 — CID 11012323

IUPACtert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate
SMILESCC(C)C/C=C/[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO2/c1-15(2)10-9-13-17(14-16-11-7-6-8-12-16)20-18(21)22-19(3,4)5/h9,13,15-17H,6-8,10-12,14H2,1-5H3,(H,20,21)/b13-9+/t17-/m1/s1
InChIKeyGMFRHHUZWNMITO-JZUUQJBKSA-N
MW309.49 g/mol
LogP5.45
Rot. Bonds6

About tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate (PubChem CID 11012323) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate
PubChem CID11012323
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Nametert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate
SMILESCC(C)C/C=C/[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO2/c1-15(2)10-9-13-17(14-16-11-7-6-8-12-16)20-18(21)22-19(3,4)5/h9,13,15-17H,6-8,10-12,14H2,1-5H3,(H,20,21)/b13-9+/t17-/m1/s1
InChIKeyGMFRHHUZWNMITO-JZUUQJBKSA-N
XLogP5.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.49
LogP ≤ 55.45
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,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate (CID 11012323) is tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate is CC(C)C/C=C/[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate?
The InChIKey is GMFRHHUZWNMITO-JZUUQJBKSA-N. The full InChI is InChI=1S/C19H35NO2/c1-15(2)10-9-13-17(14-16-11-7-6-8-12-16)20-18(21)22-19(3,4)5/h9,13,15-17H,6-8,10-12,14H2,1-5H3,(H,20,21)/b13-9+/t17-/m1/s1.
What are the key properties of tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate has a molecular weight of 309.49 g/mol, XLogP of 5.45, 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,2S)-1-cyclohexyl-6-methylhept-3-en-2-yl]carbamate is sourced from PubChem (CID 11012323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).