3,7-dimethyloct-6-enyl (E)-but-2-enoate

C14H24O2 — CID 5365882

IUPAC3,7-dimethyloct-6-enyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,13H,6,9-11H2,1-4H3/b7-5+
InChIKeyMYGZJMACIRJNPL-FNORWQNLSA-N
MW224.34 g/mol
LogP3.88
Rot. Bonds7

About 3,7-dimethyloct-6-enyl (E)-but-2-enoate

3,7-dimethyloct-6-enyl (E)-but-2-enoate (PubChem CID 5365882) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl (E)-but-2-enoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl (E)-but-2-enoate
PubChem CID5365882
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3,7-dimethyloct-6-enyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,13H,6,9-11H2,1-4H3/b7-5+
InChIKeyMYGZJMACIRJNPL-FNORWQNLSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.88
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'}

Analyze 3,7-dimethyloct-6-enyl (E)-but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl (E)-but-2-enoate?
The IUPAC name of 3,7-dimethyloct-6-enyl (E)-but-2-enoate (CID 5365882) is 3,7-dimethyloct-6-enyl (E)-but-2-enoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl (E)-but-2-enoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl (E)-but-2-enoate is C/C=C/C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl (E)-but-2-enoate?
The InChIKey is MYGZJMACIRJNPL-FNORWQNLSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,13H,6,9-11H2,1-4H3/b7-5+.
What are the key properties of 3,7-dimethyloct-6-enyl (E)-but-2-enoate?
3,7-dimethyloct-6-enyl (E)-but-2-enoate has a molecular weight of 224.34 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl (E)-but-2-enoate is sourced from PubChem (CID 5365882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).