(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate

C14H23NO3 — CID 20535912

IUPAC(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
SMILESCC(=O)C1(COC(=O)NC(C)C)CC=C(C)CC1
InChIInChI=1S/C14H23NO3/c1-10(2)15-13(17)18-9-14(12(4)16)7-5-11(3)6-8-14/h5,10H,6-9H2,1-4H3,(H,15,17)
InChIKeyQLMIZPBISMQPRO-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.83
Rot. Bonds4

About (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate

(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate (PubChem CID 20535912) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
PubChem CID20535912
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
SMILESCC(=O)C1(COC(=O)NC(C)C)CC=C(C)CC1
InChIInChI=1S/C14H23NO3/c1-10(2)15-13(17)18-9-14(12(4)16)7-5-11(3)6-8-14/h5,10H,6-9H2,1-4H3,(H,15,17)
InChIKeyQLMIZPBISMQPRO-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate?
The IUPAC name of (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate (CID 20535912) is (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate.
What is the SMILES notation for (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate?
The canonical SMILES for (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate is CC(=O)C1(COC(=O)NC(C)C)CC=C(C)CC1.
What is the InChIKey of (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate?
The InChIKey is QLMIZPBISMQPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)15-13(17)18-9-14(12(4)16)7-5-11(3)6-8-14/h5,10H,6-9H2,1-4H3,(H,15,17).
What are the key properties of (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate?
(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate has a molecular weight of 253.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 20535912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).