(3,4-dimethyl-2-methylidenehexyl) acetate

C11H20O2 — CID 123802104

IUPAC(3,4-dimethyl-2-methylidenehexyl) acetate
SMILESC=C(COC(C)=O)C(C)C(C)CC
InChIInChI=1S/C11H20O2/c1-6-8(2)10(4)9(3)7-13-11(5)12/h8,10H,3,6-7H2,1-2,4-5H3
InChIKeyJSBZBEGBIZXEHR-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.79
Rot. Bonds5

About (3,4-dimethyl-2-methylidenehexyl) acetate

(3,4-dimethyl-2-methylidenehexyl) acetate (PubChem CID 123802104) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (3,4-dimethyl-2-methylidenehexyl) acetate.

Molecular Properties

Compound Name(3,4-dimethyl-2-methylidenehexyl) acetate
PubChem CID123802104
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(3,4-dimethyl-2-methylidenehexyl) acetate
SMILESC=C(COC(C)=O)C(C)C(C)CC
InChIInChI=1S/C11H20O2/c1-6-8(2)10(4)9(3)7-13-11(5)12/h8,10H,3,6-7H2,1-2,4-5H3
InChIKeyJSBZBEGBIZXEHR-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.79
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 (3,4-dimethyl-2-methylidenehexyl) acetate?
The IUPAC name of (3,4-dimethyl-2-methylidenehexyl) acetate (CID 123802104) is (3,4-dimethyl-2-methylidenehexyl) acetate.
What is the SMILES notation for (3,4-dimethyl-2-methylidenehexyl) acetate?
The canonical SMILES for (3,4-dimethyl-2-methylidenehexyl) acetate is C=C(COC(C)=O)C(C)C(C)CC.
What is the InChIKey of (3,4-dimethyl-2-methylidenehexyl) acetate?
The InChIKey is JSBZBEGBIZXEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-8(2)10(4)9(3)7-13-11(5)12/h8,10H,3,6-7H2,1-2,4-5H3.
What are the key properties of (3,4-dimethyl-2-methylidenehexyl) acetate?
(3,4-dimethyl-2-methylidenehexyl) acetate has a molecular weight of 184.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-methylidenehexyl) acetate is sourced from PubChem (CID 123802104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).