3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate

C13H20O2 — CID 15319663

IUPAC3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C=C)CCC=C(C)C
InChIInChI=1S/C13H20O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h6-7,9H,1-2,8,10H2,3-5H3
InChIKeyGAQBDOPNTWKIGV-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.41
Rot. Bonds6

About 3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate

3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate (PubChem CID 15319663) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate
PubChem CID15319663
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C=C)CCC=C(C)C
InChIInChI=1S/C13H20O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h6-7,9H,1-2,8,10H2,3-5H3
InChIKeyGAQBDOPNTWKIGV-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.41
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-1,6-dien-3-yl prop-2-enoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate (CID 15319663) is 3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate is C=CC(=O)OC(C)(C=C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate?
The InChIKey is GAQBDOPNTWKIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h6-7,9H,1-2,8,10H2,3-5H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate?
3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate has a molecular weight of 208.30 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl prop-2-enoate is sourced from PubChem (CID 15319663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).