4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione

C26H39NO3 — CID 135244474

About 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione

4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione (PubChem CID 135244474) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

• Compound Name: 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
• PubChem CID: 135244474
• Molecular Formula: C26H39NO3
• Molecular Weight: 413.60 g/mol
• Exact Mass: 413.29
• IUPAC Name: 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
• SMILES: C=C(C)C1CCC(C)=C[C@H]1C1=C(O)C(NCCC(C)C)=C(CCCCC)C(=O)C1=O
• InChI: InChI=1S/C26H39NO3/c1-7-8-9-10-20-23(27-14-13-16(2)3)25(29)22(26(30)24(20)28)21-15-18(6)11-12-19(21)17(4)5/h15-16,19,21,27,29H,4,7-14H2,1-3,5-6H3/t19?,21-/m1/s1
• InChIKey: QVRRAXDMVVJFIY-VGAJERRHSA-N
• XLogP: 5.97
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?

The IUPAC name of 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione (CID 135244474) is 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione.

What is the SMILES notation for 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?

The canonical SMILES for 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione is C=C(C)C1CCC(C)=C[C@H]1C1=C(O)C(NCCC(C)C)=C(CCCCC)C(=O)C1=O.

What is the InChIKey of 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?

The InChIKey is QVRRAXDMVVJFIY-VGAJERRHSA-N. The full InChI is InChI=1S/C26H39NO3/c1-7-8-9-10-20-23(27-14-13-16(2)3)25(29)22(26(30)24(20)28)21-15-18(6)11-12-19(21)17(4)5/h15-16,19,21,27,29H,4,7-14H2,1-3,5-6H3/t19?,21-/m1/s1.

What are the key properties of 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?

4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 413.60 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 135244474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).