(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate

C24H35NO4 — CID 166514098

About (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate

(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate (PubChem CID 166514098) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate
• PubChem CID: 166514098
• Molecular Formula: C24H35NO4
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.26
• IUPAC Name: (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate
• SMILES: CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1CNC(=O)OC1(C)CC1
• InChI: InChI=1S/C24H35NO4/c1-4-5-6-9-17-14-20(26)21(18-10-7-8-16(2)13-18)22(27)19(17)15-25-23(28)29-24(3)11-12-24/h13-14,18,26-27H,4-12,15H2,1-3H3,(H,25,28)
• InChIKey: XPAGIWAKEJIIJY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.55
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate?

The IUPAC name of (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate (CID 166514098) is (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate.

What is the SMILES notation for (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate?

The canonical SMILES for (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1CNC(=O)OC1(C)CC1.

What is the InChIKey of (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate?

The InChIKey is XPAGIWAKEJIIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-4-5-6-9-17-14-20(26)21(18-10-7-8-16(2)13-18)22(27)19(17)15-25-23(28)29-24(3)11-12-24/h13-14,18,26-27H,4-12,15H2,1-3H3,(H,25,28).

What are the key properties of (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate?

(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate has a molecular weight of 401.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate is sourced from PubChem (CID 166514098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).