2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane

C34H52O4 — CID 91231127

About 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane

2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane (PubChem CID 91231127) has the molecular formula C34H52O4 and a molecular weight of 524.79 g/mol. Its IUPAC name is 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane
• PubChem CID: 91231127
• Molecular Formula: C34H52O4
• Molecular Weight: 524.79 g/mol
• Exact Mass: 524.39
• IUPAC Name: 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane
• SMILES: CCC(CC)(CCOC1CC=C(C(C)C)CC1)OC1=CC=C(C(C)(C)C2=CC=C(OCC3CO3)CC2)CC1
• InChI: InChI=1S/C34H52O4/c1-7-34(8-2,21-22-35-29-15-9-26(10-16-29)25(3)4)38-31-19-13-28(14-20-31)33(5,6)27-11-17-30(18-12-27)36-23-32-24-37-32/h9,11,13,17,19,25,29,32H,7-8,10,12,14-16,18,20-24H2,1-6H3
• InChIKey: ZTDSCOODKUSAQH-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 40.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.79
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane?

The IUPAC name of 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane (CID 91231127) is 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane.

What is the SMILES notation for 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane?

The canonical SMILES for 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane is CCC(CC)(CCOC1CC=C(C(C)C)CC1)OC1=CC=C(C(C)(C)C2=CC=C(OCC3CO3)CC2)CC1.

What is the InChIKey of 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane?

The InChIKey is ZTDSCOODKUSAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O4/c1-7-34(8-2,21-22-35-29-15-9-26(10-16-29)25(3)4)38-31-19-13-28(14-20-31)33(5,6)27-11-17-30(18-12-27)36-23-32-24-37-32/h9,11,13,17,19,25,29,32H,7-8,10,12,14-16,18,20-24H2,1-6H3.

What are the key properties of 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane?

2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane has a molecular weight of 524.79 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[3-ethyl-1-(4-propan-2-ylcyclohex-3-en-1-yl)oxypentan-3-yl]oxycyclohexa-1,3-dien-1-yl]propan-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxirane is sourced from PubChem (CID 91231127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).