butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate

C19H34O4 — CID 175197592

IUPACbutanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC/C=C(\C)CCC=C(C)C.CCCC(=O)O
InChIInChI=1S/C15H26O2.C4H8O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3;1-2-3-4(5)6/h8,10,14H,6-7,9,11H2,1-5H3;2-3H2,1H3,(H,5,6)/b13-10+;
InChIKeyPMPZDPOITPVEIC-RSGUCCNWSA-N
MW326.48 g/mol
LogP5.14
Rot. Bonds9

About butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate

butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate (PubChem CID 175197592) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate.

Molecular Properties

Compound Namebutanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
PubChem CID175197592
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namebutanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC/C=C(\C)CCC=C(C)C.CCCC(=O)O
InChIInChI=1S/C15H26O2.C4H8O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3;1-2-3-4(5)6/h8,10,14H,6-7,9,11H2,1-5H3;2-3H2,1H3,(H,5,6)/b13-10+;
InChIKeyPMPZDPOITPVEIC-RSGUCCNWSA-N
XLogP5.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate 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 butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate?
The IUPAC name of butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate (CID 175197592) is butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate.
What is the SMILES notation for butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate?
The canonical SMILES for butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate is CCC(C)C(=O)OC/C=C(\C)CCC=C(C)C.CCCC(=O)O.
What is the InChIKey of butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate?
The InChIKey is PMPZDPOITPVEIC-RSGUCCNWSA-N. The full InChI is InChI=1S/C15H26O2.C4H8O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3;1-2-3-4(5)6/h8,10,14H,6-7,9,11H2,1-5H3;2-3H2,1H3,(H,5,6)/b13-10+;.
What are the key properties of butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate?
butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate has a molecular weight of 326.48 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate is sourced from PubChem (CID 175197592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).