(4-formylcyclohexyl)methyl-methylcarbamic acid

C10H17NO3 — CID 22236312

IUPAC(4-formylcyclohexyl)methyl-methylcarbamic acid
SMILESCN(CC1CCC(C=O)CC1)C(=O)O
InChIInChI=1S/C10H17NO3/c1-11(10(13)14)6-8-2-4-9(7-12)5-3-8/h7-9H,2-6H2,1H3,(H,13,14)
InChIKeyKYSXNFSWFPPJTK-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.60
Rot. Bonds3

About (4-formylcyclohexyl)methyl-methylcarbamic acid

(4-formylcyclohexyl)methyl-methylcarbamic acid (PubChem CID 22236312) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (4-formylcyclohexyl)methyl-methylcarbamic acid.

Molecular Properties

Compound Name(4-formylcyclohexyl)methyl-methylcarbamic acid
PubChem CID22236312
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(4-formylcyclohexyl)methyl-methylcarbamic acid
SMILESCN(CC1CCC(C=O)CC1)C(=O)O
InChIInChI=1S/C10H17NO3/c1-11(10(13)14)6-8-2-4-9(7-12)5-3-8/h7-9H,2-6H2,1H3,(H,13,14)
InChIKeyKYSXNFSWFPPJTK-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formylcyclohexyl)methyl-methylcarbamic acid?
The IUPAC name of (4-formylcyclohexyl)methyl-methylcarbamic acid (CID 22236312) is (4-formylcyclohexyl)methyl-methylcarbamic acid.
What is the SMILES notation for (4-formylcyclohexyl)methyl-methylcarbamic acid?
The canonical SMILES for (4-formylcyclohexyl)methyl-methylcarbamic acid is CN(CC1CCC(C=O)CC1)C(=O)O.
What is the InChIKey of (4-formylcyclohexyl)methyl-methylcarbamic acid?
The InChIKey is KYSXNFSWFPPJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-11(10(13)14)6-8-2-4-9(7-12)5-3-8/h7-9H,2-6H2,1H3,(H,13,14).
What are the key properties of (4-formylcyclohexyl)methyl-methylcarbamic acid?
(4-formylcyclohexyl)methyl-methylcarbamic acid has a molecular weight of 199.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylcyclohexyl)methyl-methylcarbamic acid is sourced from PubChem (CID 22236312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).