[6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate

C22H44O2 — CID 175194682

IUPAC[6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate
SMILESCCC(C)(C)C(CCCC(C)CCCC(C)OC(C)=O)CC(C)C
InChIInChI=1S/C22H44O2/c1-9-22(7,8)21(16-17(2)3)15-11-13-18(4)12-10-14-19(5)24-20(6)23/h17-19,21H,9-16H2,1-8H3
InChIKeyGAHKLAAOQDVGRK-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.01
Rot. Bonds13

About [6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate

[6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate (PubChem CID 175194682) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is [6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate.

Molecular Properties

Compound Name[6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate
PubChem CID175194682
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name[6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate
SMILESCCC(C)(C)C(CCCC(C)CCCC(C)OC(C)=O)CC(C)C
InChIInChI=1S/C22H44O2/c1-9-22(7,8)21(16-17(2)3)15-11-13-18(4)12-10-14-19(5)24-20(6)23/h17-19,21H,9-16H2,1-8H3
InChIKeyGAHKLAAOQDVGRK-UHFFFAOYSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate?
The IUPAC name of [6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate (CID 175194682) is [6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate.
What is the SMILES notation for [6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate?
The canonical SMILES for [6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate is CCC(C)(C)C(CCCC(C)CCCC(C)OC(C)=O)CC(C)C.
What is the InChIKey of [6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate?
The InChIKey is GAHKLAAOQDVGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-9-22(7,8)21(16-17(2)3)15-11-13-18(4)12-10-14-19(5)24-20(6)23/h17-19,21H,9-16H2,1-8H3.
What are the key properties of [6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate?
[6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate has a molecular weight of 340.59 g/mol, XLogP of 7.01, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6,11,11-trimethyl-10-(2-methylpropyl)tridecan-2-yl] acetate is sourced from PubChem (CID 175194682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).