tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane

C20H41NO2 — CID 143553801

IUPACtert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane
SMILESCCCCCC.CCN(C(=O)OC(C)(C)C)C1CCC(C)CC1
InChIInChI=1S/C14H27NO2.C6H14/c1-6-15(13(16)17-14(3,4)5)12-9-7-11(2)8-10-12;1-3-5-6-4-2/h11-12H,6-10H2,1-5H3;3-6H2,1-2H3
InChIKeyVRVYMPQQLMJCDO-UHFFFAOYSA-N
MW327.55 g/mol
LogP6.41
Rot. Bonds5

About tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane

tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane (PubChem CID 143553801) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane
PubChem CID143553801
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Nametert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane
SMILESCCCCCC.CCN(C(=O)OC(C)(C)C)C1CCC(C)CC1
InChIInChI=1S/C14H27NO2.C6H14/c1-6-15(13(16)17-14(3,4)5)12-9-7-11(2)8-10-12;1-3-5-6-4-2/h11-12H,6-10H2,1-5H3;3-6H2,1-2H3
InChIKeyVRVYMPQQLMJCDO-UHFFFAOYSA-N
XLogP6.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane?
The IUPAC name of tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane (CID 143553801) is tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane.
What is the SMILES notation for tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane?
The canonical SMILES for tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane is CCCCCC.CCN(C(=O)OC(C)(C)C)C1CCC(C)CC1.
What is the InChIKey of tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane?
The InChIKey is VRVYMPQQLMJCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2.C6H14/c1-6-15(13(16)17-14(3,4)5)12-9-7-11(2)8-10-12;1-3-5-6-4-2/h11-12H,6-10H2,1-5H3;3-6H2,1-2H3.
What are the key properties of tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane?
tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane has a molecular weight of 327.55 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-(4-methylcyclohexyl)carbamate;hexane is sourced from PubChem (CID 143553801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).