N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide

C13H23NO2 — CID 77050270

IUPACN-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide
SMILESCCC=C(C)C(=O)NCC1CCCCC1O
InChIInChI=1S/C13H23NO2/c1-3-6-10(2)13(16)14-9-11-7-4-5-8-12(11)15/h6,11-12,15H,3-5,7-9H2,1-2H3,(H,14,16)
InChIKeyBMVJCACBNQZFNU-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.01
Rot. Bonds4

About N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide

N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide (PubChem CID 77050270) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide.

Molecular Properties

Compound NameN-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide
PubChem CID77050270
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC NameN-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide
SMILESCCC=C(C)C(=O)NCC1CCCCC1O
InChIInChI=1S/C13H23NO2/c1-3-6-10(2)13(16)14-9-11-7-4-5-8-12(11)15/h6,11-12,15H,3-5,7-9H2,1-2H3,(H,14,16)
InChIKeyBMVJCACBNQZFNU-UHFFFAOYSA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide?
The IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide (CID 77050270) is N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide.
What is the SMILES notation for N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide?
The canonical SMILES for N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide is CCC=C(C)C(=O)NCC1CCCCC1O.
What is the InChIKey of N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide?
The InChIKey is BMVJCACBNQZFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-6-10(2)13(16)14-9-11-7-4-5-8-12(11)15/h6,11-12,15H,3-5,7-9H2,1-2H3,(H,14,16).
What are the key properties of N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide?
N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide has a molecular weight of 225.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxycyclohexyl)methyl]-2-methylpent-2-enamide is sourced from PubChem (CID 77050270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).