(5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate

C18H35NO2 — CID 91698059

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate
SMILESCCCCCC(C)NC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H35NO2/c1-6-7-8-9-15(5)19-18(20)21-17-12-14(4)10-11-16(17)13(2)3/h13-17H,6-12H2,1-5H3,(H,19,20)
InChIKeyBQSZVWLJMZOWLQ-UHFFFAOYSA-N
MW297.48 g/mol
LogP5.14
Rot. Bonds7

About (5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate (PubChem CID 91698059) 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-heptan-2-ylcarbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate
PubChem CID91698059
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate
SMILESCCCCCC(C)NC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H35NO2/c1-6-7-8-9-15(5)19-18(20)21-17-12-14(4)10-11-16(17)13(2)3/h13-17H,6-12H2,1-5H3,(H,19,20)
InChIKeyBQSZVWLJMZOWLQ-UHFFFAOYSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-heptan-2-ylcarbamate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate (CID 91698059) is (5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate is CCCCCC(C)NC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate?
The InChIKey is BQSZVWLJMZOWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2/c1-6-7-8-9-15(5)19-18(20)21-17-12-14(4)10-11-16(17)13(2)3/h13-17H,6-12H2,1-5H3,(H,19,20).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate?
(5-methyl-2-propan-2-ylcyclohexyl) N-heptan-2-ylcarbamate has a molecular weight of 297.48 g/mol, XLogP of 5.14, 7 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-heptan-2-ylcarbamate is sourced from PubChem (CID 91698059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).