2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate

C33H60O3 — CID 144554393

IUPAC2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate
SMILESCCC(/C=C\C(C)OCC(=O)OC(C)(C)C1(C)CC2CC(C)CC(C2)C1)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H60O3/c1-13-27(28(31(7,8)9)21-30(4,5)6)15-14-24(3)35-22-29(34)36-32(10,11)33(12)19-25-16-23(2)17-26(18-25)20-33/h14-15,23-28H,13,16-22H2,1-12H3/b15-14-
InChIKeyFCDLGHDGQZIMJP-PFONDFGASA-N
MW504.84 g/mol
LogP9.25
Rot. Bonds10

About 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate

2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate (PubChem CID 144554393) has the molecular formula C33H60O3 and a molecular weight of 504.84 g/mol. Its IUPAC name is 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate.

Molecular Properties

Compound Name2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate
PubChem CID144554393
Molecular FormulaC33H60O3
Molecular Weight504.84 g/mol
Exact Mass504.45
IUPAC Name2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate
SMILESCCC(/C=C\C(C)OCC(=O)OC(C)(C)C1(C)CC2CC(C)CC(C2)C1)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H60O3/c1-13-27(28(31(7,8)9)21-30(4,5)6)15-14-24(3)35-22-29(34)36-32(10,11)33(12)19-25-16-23(2)17-26(18-25)20-33/h14-15,23-28H,13,16-22H2,1-12H3/b15-14-
InChIKeyFCDLGHDGQZIMJP-PFONDFGASA-N
XLogP9.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.84
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate
CID 10569626
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetate
CID 123166697
2-Cyclohexylpropan-2-yl 2-[3-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123258371
(1-Ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123308683
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
CID 123331568
2-Cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate
CID 123374111
2-(1-Adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123437897
2-Cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate
CID 123904810
(1-Ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyacetate
CID 124013317
(1-Ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]oxyacetate
CID 124020031
1-Cyclohexylethyl 2-[6-(3,3,6,6-tetramethyloctan-4-yl)cycloocta-2,5-dien-1-yl]oxyacetate
CID 124022117
1-Cyclohex-2-en-1-ylethyl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-en-1-yl]oxyacetate
CID 124024111

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate?
The IUPAC name of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate (CID 144554393) is 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate.
What is the SMILES notation for 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate?
The canonical SMILES for 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate is CCC(/C=C\C(C)OCC(=O)OC(C)(C)C1(C)CC2CC(C)CC(C2)C1)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate?
The InChIKey is FCDLGHDGQZIMJP-PFONDFGASA-N. The full InChI is InChI=1S/C33H60O3/c1-13-27(28(31(7,8)9)21-30(4,5)6)15-14-24(3)35-22-29(34)36-32(10,11)33(12)19-25-16-23(2)17-26(18-25)20-33/h14-15,23-28H,13,16-22H2,1-12H3/b15-14-.
What are the key properties of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate?
2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate has a molecular weight of 504.84 g/mol, XLogP of 9.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate is sourced from PubChem (CID 144554393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).