[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate

C31H48O7 — CID 91185282

About [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate

[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate (PubChem CID 91185282) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
• PubChem CID: 91185282
• Molecular Formula: C31H48O7
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.34
• IUPAC Name: [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
• SMILES: C=C(C)C1(C)CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)COCCOCCOCCOC
• InChI: InChI=1S/C31H48O7/c1-7-8-9-10-25-20-27(32)30(26-19-24(4)11-12-31(26,5)23(2)3)28(21-25)38-29(33)22-37-18-17-36-16-15-35-14-13-34-6/h19-21,26,32H,2,7-18,22H2,1,3-6H3
• InChIKey: KNLVFMDAONDNGE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?

The IUPAC name of [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate (CID 91185282) is [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate.

What is the SMILES notation for [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?

The canonical SMILES for [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate is C=C(C)C1(C)CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)COCCOCCOCCOC.

What is the InChIKey of [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?

The InChIKey is KNLVFMDAONDNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O7/c1-7-8-9-10-25-20-27(32)30(26-19-24(4)11-12-31(26,5)23(2)3)28(21-25)38-29(33)22-37-18-17-36-16-15-35-14-13-34-6/h19-21,26,32H,2,7-18,22H2,1,3-6H3.

What are the key properties of [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?

[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate has a molecular weight of 532.72 g/mol, XLogP of 6.13, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate is sourced from PubChem (CID 91185282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).