(6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate

C8H16ClNO3 — CID 174876825

IUPAC(6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate
SMILESCC(C)(CCC(O)CCl)OC(N)=O
InChIInChI=1S/C8H16ClNO3/c1-8(2,13-7(10)12)4-3-6(11)5-9/h6,11H,3-5H2,1-2H3,(H2,10,12)
InChIKeyFPHUYARJSGMXEO-UHFFFAOYSA-N
MW209.67 g/mol
LogP1.24
Rot. Bonds5

About (6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate

(6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate (PubChem CID 174876825) has the molecular formula C8H16ClNO3 and a molecular weight of 209.67 g/mol. Its IUPAC name is (6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate.

Molecular Properties

Compound Name(6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate
PubChem CID174876825
Molecular FormulaC8H16ClNO3
Molecular Weight209.67 g/mol
Exact Mass209.08
IUPAC Name(6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate
SMILESCC(C)(CCC(O)CCl)OC(N)=O
InChIInChI=1S/C8H16ClNO3/c1-8(2,13-7(10)12)4-3-6(11)5-9/h6,11H,3-5H2,1-2H3,(H2,10,12)
InChIKeyFPHUYARJSGMXEO-UHFFFAOYSA-N
XLogP1.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.67
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-5-hydroxy-2-methylhexan-2-yl] carbamate
CID 121226929
[(5S)-5-amino-2-methylhexan-2-yl] carbamate
CID 174841923
2,5-dimethylheptan-2-yl carbamate
CID 123535810
(5-amino-5-cyclopropyl-2-methylpentan-2-yl) carbamate
CID 174597226
(2-methyl-5-phenylhexan-2-yl) carbamate
CID 174566123
(5-fluoro-2-methylpentan-2-yl) carbamate
CID 150885569
ethyl 6-chloro-2,5-dihydroxyhexanoate
CID 88933310
(6-amino-2,6-dimethylheptan-2-yl) carbamate;hydrochloride
CID 162340751
[5-hydroxy-2-methyl-6-[3-(methylsulfamoyl)phenoxy]hexan-2-yl] carbamate
CID 175063433
(2-methyl-1-nitrosopropan-2-yl) carbamate
CID 118038589
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate
CID 22630725
[2-methyl-4-(3-methylazetidin-3-yl)butan-2-yl] carbamate
CID 175831584

Frequently Asked Questions

What is the IUPAC name of (6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate?
The IUPAC name of (6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate (CID 174876825) is (6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate.
What is the SMILES notation for (6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate?
The canonical SMILES for (6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate is CC(C)(CCC(O)CCl)OC(N)=O.
What is the InChIKey of (6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate?
The InChIKey is FPHUYARJSGMXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO3/c1-8(2,13-7(10)12)4-3-6(11)5-9/h6,11H,3-5H2,1-2H3,(H2,10,12).
What are the key properties of (6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate?
(6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate has a molecular weight of 209.67 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate is sourced from PubChem (CID 174876825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).