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

C19H37NO2 — CID 91726626

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
SMILESCCCCCCCCNC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C19H37NO2/c1-5-6-7-8-9-10-13-20-19(21)22-18-14-16(4)11-12-17(18)15(2)3/h15-18H,5-14H2,1-4H3,(H,20,21)
InChIKeyZHTXVIVBETUOBB-UHFFFAOYSA-N
MW311.51 g/mol
LogP5.53
Rot. Bonds9

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

(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate (PubChem CID 91726626) has the molecular formula C19H37NO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
PubChem CID91726626
Molecular FormulaC19H37NO2
Molecular Weight311.51 g/mol
Exact Mass311.28
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
SMILESCCCCCCCCNC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C19H37NO2/c1-5-6-7-8-9-10-13-20-19(21)22-18-14-16(4)11-12-17(18)15(2)3/h15-18H,5-14H2,1-4H3,(H,20,21)
InChIKeyZHTXVIVBETUOBB-UHFFFAOYSA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.53
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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Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
CID 58715353
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-hydroxyethyl)carbamate
CID 46893858
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate
CID 58534203
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride
CID 53321421
N-decyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 154148941
nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate
CID 91696177
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742
octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 91698475

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate (CID 91726626) is (5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate is CCCCCCCCNC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate?
The InChIKey is ZHTXVIVBETUOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO2/c1-5-6-7-8-9-10-13-20-19(21)22-18-14-16(4)11-12-17(18)15(2)3/h15-18H,5-14H2,1-4H3,(H,20,21).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate?
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate has a molecular weight of 311.51 g/mol, XLogP of 5.53, 9 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-octylcarbamate is sourced from PubChem (CID 91726626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).