ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate

C24H34O4 — CID 167362663

About ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate

ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate (PubChem CID 167362663) has the molecular formula C24H34O4 and a molecular weight of 389.55 g/mol. Its IUPAC name is ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate
• PubChem CID: 167362663
• Molecular Formula: C24H34O4
• Molecular Weight: 389.55 g/mol
• Exact Mass: 389.26
• IUPAC Name: ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate
• SMILES: [2H]C([2H])([2H])C1=CC(c2c(O)cc(CCCCC)c(C(=O)OCC)c2O)[C@@H](C(=C)C)CC1
• InChI: InChI=1S/C24H34O4/c1-6-8-9-10-17-14-20(25)22(23(26)21(17)24(27)28-7-2)19-13-16(5)11-12-18(19)15(3)4/h13-14,18-19,25-26H,3,6-12H2,1-2,4-5H3/t18-,19?/m1/s1/i5D3
• InChIKey: MDYOBKSGBCAWFU-AVYJHRNDSA-N
• XLogP: 6.02
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate?

The IUPAC name of ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate (CID 167362663) is ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate.

What is the SMILES notation for ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate?

The canonical SMILES for ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate is [2H]C([2H])([2H])C1=CC(c2c(O)cc(CCCCC)c(C(=O)OCC)c2O)[C@@H](C(=C)C)CC1.

What is the InChIKey of ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate?

The InChIKey is MDYOBKSGBCAWFU-AVYJHRNDSA-N. The full InChI is InChI=1S/C24H34O4/c1-6-8-9-10-17-14-20(25)22(23(26)21(17)24(27)28-7-2)19-13-16(5)11-12-18(19)15(3)4/h13-14,18-19,25-26H,3,6-12H2,1-2,4-5H3/t18-,19?/m1/s1/i5D3.

What are the key properties of ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate?

ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate has a molecular weight of 389.55 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate is sourced from PubChem (CID 167362663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).