(2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate

C22H42O2 — CID 123939208

IUPAC(2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate
SMILESCCC(C)(COC(C)=O)CC(C)(C)CC=CC(C)(C)CC(C)(C)C
InChIInChI=1S/C22H42O2/c1-11-22(10,17-24-18(2)23)16-21(8,9)14-12-13-20(6,7)15-19(3,4)5/h12-13H,11,14-17H2,1-10H3
InChIKeyXJIKWAMULOVRKR-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.79
Rot. Bonds9

About (2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate

(2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate (PubChem CID 123939208) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is (2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate.

Molecular Properties

Compound Name(2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate
PubChem CID123939208
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name(2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate
SMILESCCC(C)(COC(C)=O)CC(C)(C)CC=CC(C)(C)CC(C)(C)C
InChIInChI=1S/C22H42O2/c1-11-22(10,17-24-18(2)23)16-21(8,9)14-12-13-20(6,7)15-19(3,4)5/h12-13H,11,14-17H2,1-10H3
InChIKeyXJIKWAMULOVRKR-UHFFFAOYSA-N
XLogP6.79
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 ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate?
The IUPAC name of (2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate (CID 123939208) is (2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate.
What is the SMILES notation for (2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate?
The canonical SMILES for (2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate is CCC(C)(COC(C)=O)CC(C)(C)CC=CC(C)(C)CC(C)(C)C.
What is the InChIKey of (2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate?
The InChIKey is XJIKWAMULOVRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-11-22(10,17-24-18(2)23)16-21(8,9)14-12-13-20(6,7)15-19(3,4)5/h12-13H,11,14-17H2,1-10H3.
What are the key properties of (2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate?
(2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate has a molecular weight of 338.58 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2,4,4,8,8,10,10-heptamethylundec-6-enyl) acetate is sourced from PubChem (CID 123939208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).