methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate

C9H19NO3 — CID 71787565

IUPACmethyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate
SMILESCOC(=O)NCCC(O)C(C)(C)C
InChIInChI=1S/C9H19NO3/c1-9(2,3)7(11)5-6-10-8(12)13-4/h7,11H,5-6H2,1-4H3,(H,10,12)
InChIKeyRSIGIQLDTDHLDL-UHFFFAOYSA-N
MW189.25 g/mol
LogP1.14
Rot. Bonds3

About methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate

methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate (PubChem CID 71787565) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate
PubChem CID71787565
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Namemethyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate
SMILESCOC(=O)NCCC(O)C(C)(C)C
InChIInChI=1S/C9H19NO3/c1-9(2,3)7(11)5-6-10-8(12)13-4/h7,11H,5-6H2,1-4H3,(H,10,12)
InChIKeyRSIGIQLDTDHLDL-UHFFFAOYSA-N
XLogP1.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate?
The IUPAC name of methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate (CID 71787565) is methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate.
What is the SMILES notation for methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate?
The canonical SMILES for methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate is COC(=O)NCCC(O)C(C)(C)C.
What is the InChIKey of methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate?
The InChIKey is RSIGIQLDTDHLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-9(2,3)7(11)5-6-10-8(12)13-4/h7,11H,5-6H2,1-4H3,(H,10,12).
What are the key properties of methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate?
methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate has a molecular weight of 189.25 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-hydroxy-4,4-dimethylpentyl)carbamate is sourced from PubChem (CID 71787565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).