[(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate

C19H35NO3 — CID 134905498

IUPAC[(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)[C@@H](O)[C@@]1(C)CCCC/C1=C\OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C19H35NO3/c1-13(2)17(21)19(7)11-9-8-10-16(19)12-23-18(22)20(14(3)4)15(5)6/h12-15,17,21H,8-11H2,1-7H3/b16-12+/t17-,19+/m1/s1
InChIKeyXBOXRSUEFGPKQI-BXJCGYSOSA-N
MW325.49 g/mol
LogP4.72
Rot. Bonds5

About [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate

[(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate (PubChem CID 134905498) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
PubChem CID134905498
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name[(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)[C@@H](O)[C@@]1(C)CCCC/C1=C\OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C19H35NO3/c1-13(2)17(21)19(7)11-9-8-10-16(19)12-23-18(22)20(14(3)4)15(5)6/h12-15,17,21H,8-11H2,1-7H3/b16-12+/t17-,19+/m1/s1
InChIKeyXBOXRSUEFGPKQI-BXJCGYSOSA-N
XLogP4.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate (CID 134905498) is [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate is CC(C)[C@@H](O)[C@@]1(C)CCCC/C1=C\OC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is XBOXRSUEFGPKQI-BXJCGYSOSA-N. The full InChI is InChI=1S/C19H35NO3/c1-13(2)17(21)19(7)11-9-8-10-16(19)12-23-18(22)20(14(3)4)15(5)6/h12-15,17,21H,8-11H2,1-7H3/b16-12+/t17-,19+/m1/s1.
What are the key properties of [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
[(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 325.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S)-2-[(1R)-1-hydroxy-2-methylpropyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 134905498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).