1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate

C22H34O3 — CID 89484678

IUPAC1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate
SMILESCCC(C)(C)C[C@H]1C=CC(OCC(=O)OC(C)C2C=CCCC2)=CC1
InChIInChI=1S/C22H34O3/c1-5-22(3,4)15-18-11-13-20(14-12-18)24-16-21(23)25-17(2)19-9-7-6-8-10-19/h7,9,11,13-14,17-19H,5-6,8,10,12,15-16H2,1-4H3/t17?,18-,19?/m0/s1
InChIKeyNXKYHAFXLJATPY-XBMUEBEBSA-N
MW346.51 g/mol
LogP5.58
Rot. Bonds8

About 1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate

1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate (PubChem CID 89484678) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate.

Molecular Properties

Compound Name1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate
PubChem CID89484678
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate
SMILESCCC(C)(C)C[C@H]1C=CC(OCC(=O)OC(C)C2C=CCCC2)=CC1
InChIInChI=1S/C22H34O3/c1-5-22(3,4)15-18-11-13-20(14-12-18)24-16-21(23)25-17(2)19-9-7-6-8-10-19/h7,9,11,13-14,17-19H,5-6,8,10,12,15-16H2,1-4H3/t17?,18-,19?/m0/s1
InChIKeyNXKYHAFXLJATPY-XBMUEBEBSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The IUPAC name of 1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate (CID 89484678) is 1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate.
What is the SMILES notation for 1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The canonical SMILES for 1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate is CCC(C)(C)C[C@H]1C=CC(OCC(=O)OC(C)C2C=CCCC2)=CC1.
What is the InChIKey of 1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The InChIKey is NXKYHAFXLJATPY-XBMUEBEBSA-N. The full InChI is InChI=1S/C22H34O3/c1-5-22(3,4)15-18-11-13-20(14-12-18)24-16-21(23)25-17(2)19-9-7-6-8-10-19/h7,9,11,13-14,17-19H,5-6,8,10,12,15-16H2,1-4H3/t17?,18-,19?/m0/s1.
What are the key properties of 1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate?
1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate has a molecular weight of 346.51 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate is sourced from PubChem (CID 89484678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).