2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol

C32H40O6 — CID 134466931

About 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol

2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol (PubChem CID 134466931) has the molecular formula C32H40O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
• PubChem CID: 134466931
• Molecular Formula: C32H40O6
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.28
• IUPAC Name: 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
• SMILES: CC#CC1(O)C(OCOCc2ccccc2)C(C)CCC1(OCOCc1ccccc1)C(C)C#COCC
• InChI: InChI=1S/C32H40O6/c1-5-19-31(33)30(37-24-35-22-28-13-9-7-10-14-28)26(3)17-20-32(31,27(4)18-21-34-6-2)38-25-36-23-29-15-11-8-12-16-29/h7-16,26-27,30,33H,6,17,20,22-25H2,1-4H3
• InChIKey: NBBXPFCIQMOYMD-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol?

The IUPAC name of 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol (CID 134466931) is 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol.

What is the SMILES notation for 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol?

The canonical SMILES for 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol is CC#CC1(O)C(OCOCc2ccccc2)C(C)CCC1(OCOCc1ccccc1)C(C)C#COCC.

What is the InChIKey of 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol?

The InChIKey is NBBXPFCIQMOYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O6/c1-5-19-31(33)30(37-24-35-22-28-13-9-7-10-14-28)26(3)17-20-32(31,27(4)18-21-34-6-2)38-25-36-23-29-15-11-8-12-16-29/h7-16,26-27,30,33H,6,17,20,22-25H2,1-4H3.

What are the key properties of 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol?

2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol has a molecular weight of 520.67 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol is sourced from PubChem (CID 134466931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).