3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate

C14H24O2 — CID 156803685

IUPAC3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate
SMILESC=C(C)C=COC(=O)CCCCC(C)(C)C
InChIInChI=1S/C14H24O2/c1-12(2)9-11-16-13(15)8-6-7-10-14(3,4)5/h9,11H,1,6-8,10H2,2-5H3
InChIKeyFYTKESLCWMOSNI-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.23
Rot. Bonds6

About 3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate

3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate (PubChem CID 156803685) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate.

Molecular Properties

Compound Name3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate
PubChem CID156803685
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate
SMILESC=C(C)C=COC(=O)CCCCC(C)(C)C
InChIInChI=1S/C14H24O2/c1-12(2)9-11-16-13(15)8-6-7-10-14(3,4)5/h9,11H,1,6-8,10H2,2-5H3
InChIKeyFYTKESLCWMOSNI-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate?
The IUPAC name of 3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate (CID 156803685) is 3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate.
What is the SMILES notation for 3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate?
The canonical SMILES for 3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate is C=C(C)C=COC(=O)CCCCC(C)(C)C.
What is the InChIKey of 3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate?
The InChIKey is FYTKESLCWMOSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-12(2)9-11-16-13(15)8-6-7-10-14(3,4)5/h9,11H,1,6-8,10H2,2-5H3.
What are the key properties of 3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate?
3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate has a molecular weight of 224.34 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate is sourced from PubChem (CID 156803685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).