3,5-dimethylhex-1-yn-3-yl N-methylcarbamate

C10H17NO2 — CID 131864218

IUPAC3,5-dimethylhex-1-yn-3-yl N-methylcarbamate
SMILESC#CC(C)(CC(C)C)OC(=O)NC
InChIInChI=1S/C10H17NO2/c1-6-10(4,7-8(2)3)13-9(12)11-5/h1,8H,7H2,2-5H3,(H,11,12)
InChIKeyNMPWWSQOHTUFNR-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.78
Rot. Bonds3

About 3,5-dimethylhex-1-yn-3-yl N-methylcarbamate

3,5-dimethylhex-1-yn-3-yl N-methylcarbamate (PubChem CID 131864218) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3,5-dimethylhex-1-yn-3-yl N-methylcarbamate.

Molecular Properties

Compound Name3,5-dimethylhex-1-yn-3-yl N-methylcarbamate
PubChem CID131864218
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3,5-dimethylhex-1-yn-3-yl N-methylcarbamate
SMILESC#CC(C)(CC(C)C)OC(=O)NC
InChIInChI=1S/C10H17NO2/c1-6-10(4,7-8(2)3)13-9(12)11-5/h1,8H,7H2,2-5H3,(H,11,12)
InChIKeyNMPWWSQOHTUFNR-UHFFFAOYSA-N
XLogP1.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-dimethylpentan-2-yl) carbonate
CID 87132187
tert-butyl N-methylcarbamate;ethane
CID 142957488
2-methylbut-3-yn-2-yl N-propan-2-ylcarbamate
CID 142344417
3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid
CID 162355559
ethane;N,2,2,4-tetramethylpentanamide
CID 143818563
2,4-dimethylpentan-2-yl 2-methylpropanoate
CID 58385667
3,7-dimethylnon-1-yn-3-yl acetate
CID 131744189
tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
CID 45092127
5-methylhex-1-yne-3,3-diol
CID 178069364
tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate
CID 129203415
tert-butyl N-[(2S)-1-hydroxy-2,4-dimethylpentan-2-yl]carbamate
CID 153040099
2,4-dimethylpentan-2-yl 2-methylbutanoate
CID 121443885

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylhex-1-yn-3-yl N-methylcarbamate?
The IUPAC name of 3,5-dimethylhex-1-yn-3-yl N-methylcarbamate (CID 131864218) is 3,5-dimethylhex-1-yn-3-yl N-methylcarbamate.
What is the SMILES notation for 3,5-dimethylhex-1-yn-3-yl N-methylcarbamate?
The canonical SMILES for 3,5-dimethylhex-1-yn-3-yl N-methylcarbamate is C#CC(C)(CC(C)C)OC(=O)NC.
What is the InChIKey of 3,5-dimethylhex-1-yn-3-yl N-methylcarbamate?
The InChIKey is NMPWWSQOHTUFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-10(4,7-8(2)3)13-9(12)11-5/h1,8H,7H2,2-5H3,(H,11,12).
What are the key properties of 3,5-dimethylhex-1-yn-3-yl N-methylcarbamate?
3,5-dimethylhex-1-yn-3-yl N-methylcarbamate has a molecular weight of 183.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhex-1-yn-3-yl N-methylcarbamate is sourced from PubChem (CID 131864218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).