3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate

C14H22O2 — CID 3023389

IUPAC3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C14H22O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9H,3,6,8,10H2,1-2,4-5H3
InChIKeyDWJIEXRXQKFNAB-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.80
Rot. Bonds6

About 3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate

3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate (PubChem CID 3023389) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate
PubChem CID3023389
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C14H22O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9H,3,6,8,10H2,1-2,4-5H3
InChIKeyDWJIEXRXQKFNAB-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate (CID 3023389) is 3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate?
The InChIKey is DWJIEXRXQKFNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9H,3,6,8,10H2,1-2,4-5H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate?
3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 2-methylprop-2-enoate is sourced from PubChem (CID 3023389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).