2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate

C23H42O5 — CID 68898440

About 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate

2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate (PubChem CID 68898440) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate.

Molecular Properties

• Compound Name: 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate
• PubChem CID: 68898440
• Molecular Formula: C23H42O5
• Molecular Weight: 398.58 g/mol
• Exact Mass: 398.30
• IUPAC Name: 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate
• SMILES: C=C(C)C1CCC(C)CC1OC(=O)O.CC(C)C1(C)CCCC(OCCO)C1
• InChI: InChI=1S/C12H24O2.C11H18O3/c1-10(2)12(3)6-4-5-11(9-12)14-8-7-13;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h10-11,13H,4-9H2,1-3H3;8-10H,1,4-6H2,2-3H3,(H,12,13)
• InChIKey: HMOLQPPVUJMKHI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate?

The IUPAC name of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate (CID 68898440) is 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate.

What is the SMILES notation for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate?

The canonical SMILES for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate is C=C(C)C1CCC(C)CC1OC(=O)O.CC(C)C1(C)CCCC(OCCO)C1.

What is the InChIKey of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate?

The InChIKey is HMOLQPPVUJMKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C11H18O3/c1-10(2)12(3)6-4-5-11(9-12)14-8-7-13;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h10-11,13H,4-9H2,1-3H3;8-10H,1,4-6H2,2-3H3,(H,12,13).

What are the key properties of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate?

2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate has a molecular weight of 398.58 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate is sourced from PubChem (CID 68898440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).