(5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate

C18H35NO2 — CID 90920897

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H35NO2/c1-5-6-7-8-9-12-19-18(20)21-17-13-15(4)10-11-16(17)14(2)3/h14-17H,5-13H2,1-4H3,(H,19,20)
InChIKeyQRLOFKTWLNWSNY-UHFFFAOYSA-N
MW297.48 g/mol
LogP5.14
Rot. Bonds8

About (5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate (PubChem CID 90920897) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate
PubChem CID90920897
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H35NO2/c1-5-6-7-8-9-12-19-18(20)21-17-13-15(4)10-11-16(17)14(2)3/h14-17H,5-13H2,1-4H3,(H,19,20)
InChIKeyQRLOFKTWLNWSNY-UHFFFAOYSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
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 (5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate (CID 90920897) is (5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate is CCCCCCCNC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate?
The InChIKey is QRLOFKTWLNWSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2/c1-5-6-7-8-9-12-19-18(20)21-17-13-15(4)10-11-16(17)14(2)3/h14-17H,5-13H2,1-4H3,(H,19,20).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate?
(5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate has a molecular weight of 297.48 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) N-heptylcarbamate is sourced from PubChem (CID 90920897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).