[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate

C22H42O2 — CID 18739245

IUPAC[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C
InChIInChI=1S/C22H42O2/c1-16(2)20(23)24-15-19(18(4)14-22(8,9)10)12-11-17(3)13-21(5,6)7/h17-19H,1,11-15H2,2-10H3
InChIKeyVAZNQVXUFWTAMM-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.65
Rot. Bonds9

About [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate

[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate (PubChem CID 18739245) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate
PubChem CID18739245
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C
InChIInChI=1S/C22H42O2/c1-16(2)20(23)24-15-19(18(4)14-22(8,9)10)12-11-17(3)13-21(5,6)7/h17-19H,1,11-15H2,2-10H3
InChIKeyVAZNQVXUFWTAMM-UHFFFAOYSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate (CID 18739245) is [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C.
What is the InChIKey of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate?
The InChIKey is VAZNQVXUFWTAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-16(2)20(23)24-15-19(18(4)14-22(8,9)10)12-11-17(3)13-21(5,6)7/h17-19H,1,11-15H2,2-10H3.
What are the key properties of [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate?
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate has a molecular weight of 338.58 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 18739245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).