[2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate

C34H58O4 — CID 123783381

IUPAC[2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate
SMILESCCC1=CC(C)(C(C)(C)OC(=O)COC(=O)C2C=CC(C(CC(C)(C)CC)C(C)(C)CC)CC2)CC(C)C1
InChIInChI=1S/C34H58O4/c1-12-25-19-24(4)20-34(11,21-25)33(9,10)38-29(35)23-37-30(36)27-17-15-26(16-18-27)28(32(7,8)14-3)22-31(5,6)13-2/h15,17,21,24,26-28H,12-14,16,18-20,22-23H2,1-11H3
InChIKeyFTBULUDRDJELCI-UHFFFAOYSA-N
MW530.83 g/mol
LogP9.09
Rot. Bonds12

About [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate

[2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate (PubChem CID 123783381) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate
PubChem CID123783381
Molecular FormulaC34H58O4
Molecular Weight530.83 g/mol
Exact Mass530.43
IUPAC Name[2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate
SMILESCCC1=CC(C)(C(C)(C)OC(=O)COC(=O)C2C=CC(C(CC(C)(C)CC)C(C)(C)CC)CC2)CC(C)C1
InChIInChI=1S/C34H58O4/c1-12-25-19-24(4)20-34(11,21-25)33(9,10)38-29(35)23-37-30(36)27-17-15-26(16-18-27)28(32(7,8)14-3)22-31(5,6)13-2/h15,17,21,24,26-28H,12-14,16,18-20,22-23H2,1-11H3
InChIKeyFTBULUDRDJELCI-UHFFFAOYSA-N
XLogP9.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate (CID 123783381) is [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate is CCC1=CC(C)(C(C)(C)OC(=O)COC(=O)C2C=CC(C(CC(C)(C)CC)C(C)(C)CC)CC2)CC(C)C1.
What is the InChIKey of [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate?
The InChIKey is FTBULUDRDJELCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4/c1-12-25-19-24(4)20-34(11,21-25)33(9,10)38-29(35)23-37-30(36)27-17-15-26(16-18-27)28(32(7,8)14-3)22-31(5,6)13-2/h15,17,21,24,26-28H,12-14,16,18-20,22-23H2,1-11H3.
What are the key properties of [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate?
[2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate has a molecular weight of 530.83 g/mol, XLogP of 9.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-ethyl-1,5-dimethylcyclohex-2-en-1-yl)propan-2-yloxy]-2-oxoethyl] 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 123783381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).