4-methylpentan-2-yl (E)-oct-3-enoate

C14H26O2 — CID 91691454

IUPAC4-methylpentan-2-yl (E)-oct-3-enoate
SMILESCCCC/C=C/CC(=O)OC(C)CC(C)C
InChIInChI=1S/C14H26O2/c1-5-6-7-8-9-10-14(15)16-13(4)11-12(2)3/h8-9,12-13H,5-7,10-11H2,1-4H3/b9-8+
InChIKeyHCTGXNACTPGUST-CMDGGOBGSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds8

About 4-methylpentan-2-yl (E)-oct-3-enoate

4-methylpentan-2-yl (E)-oct-3-enoate (PubChem CID 91691454) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-methylpentan-2-yl (E)-oct-3-enoate.

Molecular Properties

Compound Name4-methylpentan-2-yl (E)-oct-3-enoate
PubChem CID91691454
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4-methylpentan-2-yl (E)-oct-3-enoate
SMILESCCCC/C=C/CC(=O)OC(C)CC(C)C
InChIInChI=1S/C14H26O2/c1-5-6-7-8-9-10-14(15)16-13(4)11-12(2)3/h8-9,12-13H,5-7,10-11H2,1-4H3/b9-8+
InChIKeyHCTGXNACTPGUST-CMDGGOBGSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl (E)-oct-3-enoate?
The IUPAC name of 4-methylpentan-2-yl (E)-oct-3-enoate (CID 91691454) is 4-methylpentan-2-yl (E)-oct-3-enoate.
What is the SMILES notation for 4-methylpentan-2-yl (E)-oct-3-enoate?
The canonical SMILES for 4-methylpentan-2-yl (E)-oct-3-enoate is CCCC/C=C/CC(=O)OC(C)CC(C)C.
What is the InChIKey of 4-methylpentan-2-yl (E)-oct-3-enoate?
The InChIKey is HCTGXNACTPGUST-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-6-7-8-9-10-14(15)16-13(4)11-12(2)3/h8-9,12-13H,5-7,10-11H2,1-4H3/b9-8+.
What are the key properties of 4-methylpentan-2-yl (E)-oct-3-enoate?
4-methylpentan-2-yl (E)-oct-3-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl (E)-oct-3-enoate is sourced from PubChem (CID 91691454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).