2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid

C24H35NO4 — CID 69189934

About 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid

2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid (PubChem CID 69189934) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
• PubChem CID: 69189934
• Molecular Formula: C24H35NO4
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.26
• IUPAC Name: 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
• SMILES: C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OCCNC(=O)O
• InChI: InChI=1S/C24H35NO4/c1-5-6-7-8-18-14-21(26)23(22(15-18)29-12-11-25-24(27)28)20-13-17(4)9-10-19(20)16(2)3/h13-15,19-20,25-26H,2,5-12H2,1,3-4H3,(H,27,28)/t19-,20?/m0/s1
• InChIKey: WVBFNWDLNJMRID-XJDOXCRVSA-N
• XLogP: 5.79
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.55
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid?

The IUPAC name of 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid (CID 69189934) is 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid?

The canonical SMILES for 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid is C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OCCNC(=O)O.

What is the InChIKey of 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid?

The InChIKey is WVBFNWDLNJMRID-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H35NO4/c1-5-6-7-8-18-14-21(26)23(22(15-18)29-12-11-25-24(27)28)20-13-17(4)9-10-19(20)16(2)3/h13-15,19-20,25-26H,2,5-12H2,1,3-4H3,(H,27,28)/t19-,20?/m0/s1.

What are the key properties of 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid?

2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid has a molecular weight of 401.55 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid is sourced from PubChem (CID 69189934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).