1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene

C29H46O6 — CID 155570351

About 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene

1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene (PubChem CID 155570351) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene.

Molecular Properties

• Compound Name: 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene
• PubChem CID: 155570351
• Molecular Formula: C29H46O6
• Molecular Weight: 490.68 g/mol
• Exact Mass: 490.33
• IUPAC Name: 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OCOCCOC)cc(CCCCC)cc1OCOCCOC
• InChI: InChI=1S/C29H46O6/c1-7-8-9-10-24-18-27(34-20-32-15-13-30-5)29(28(19-24)35-21-33-16-14-31-6)26-17-23(4)11-12-25(26)22(2)3/h17-19,25-26H,2,7-16,20-21H2,1,3-6H3/t25-,26+/m0/s1
• InChIKey: LGTUJPKSJFLKQR-IZZNHLLZSA-N
• XLogP: 6.43
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.68
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene?

The IUPAC name of 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene (CID 155570351) is 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene.

What is the SMILES notation for 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene?

The canonical SMILES for 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OCOCCOC)cc(CCCCC)cc1OCOCCOC.

What is the InChIKey of 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene?

The InChIKey is LGTUJPKSJFLKQR-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H46O6/c1-7-8-9-10-24-18-27(34-20-32-15-13-30-5)29(28(19-24)35-21-33-16-14-31-6)26-17-23(4)11-12-25(26)22(2)3/h17-19,25-26H,2,7-16,20-21H2,1,3-6H3/t25-,26+/m0/s1.

What are the key properties of 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene?

1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene has a molecular weight of 490.68 g/mol, XLogP of 6.43, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene is sourced from PubChem (CID 155570351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).