tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate

C23H42O3 — CID 123985067

IUPACtert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate
SMILESC=C(C=CC(CC)OCC(=O)OC(C)(C)C)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H42O3/c1-12-18(25-16-20(24)26-23(9,10)11)14-13-17(2)19(22(6,7)8)15-21(3,4)5/h13-14,18-19H,2,12,15-16H2,1,3-11H3
InChIKeyWQBLPOKBWLHIEJ-UHFFFAOYSA-N
MW366.59 g/mol
LogP6.33
Rot. Bonds8

About tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate

tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate (PubChem CID 123985067) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate
PubChem CID123985067
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Nametert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate
SMILESC=C(C=CC(CC)OCC(=O)OC(C)(C)C)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H42O3/c1-12-18(25-16-20(24)26-23(9,10)11)14-13-17(2)19(22(6,7)8)15-21(3,4)5/h13-14,18-19H,2,12,15-16H2,1,3-11H3
InChIKeyWQBLPOKBWLHIEJ-UHFFFAOYSA-N
XLogP6.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] 2-methoxyacetate
CID 16113969
methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate
CID 58292419
tert-butyl 2-[(3Z)-6-methyl-5-methylideneocta-1,3-dien-2-yl]oxyacetate
CID 88893369
[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] 2-[(4R)-4-(4,4-dimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 89748137
Tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate
CID 90999286
4-(2,6,6-Trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
CID 91310029
Tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate
CID 91525459
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-acetyloxypropanoate
CID 118086887
Tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123150829
1-Cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate
CID 123176724
3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate
CID 123197856
Tert-butyl 2-[6-methyl-4-(2,2,4-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123199539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate (CID 123985067) is tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate is C=C(C=CC(CC)OCC(=O)OC(C)(C)C)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate?
The InChIKey is WQBLPOKBWLHIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3/c1-12-18(25-16-20(24)26-23(9,10)11)14-13-17(2)19(22(6,7)8)15-21(3,4)5/h13-14,18-19H,2,12,15-16H2,1,3-11H3.
What are the key properties of tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate?
tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate has a molecular weight of 366.59 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate is sourced from PubChem (CID 123985067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).