3,3,6-trimethylhepta-1,5-dien-4-yl propanoate

C13H22O2 — CID 101415797

IUPAC3,3,6-trimethylhepta-1,5-dien-4-yl propanoate
SMILESC=CC(C)(C)C(C=C(C)C)OC(=O)CC
InChIInChI=1S/C13H22O2/c1-7-12(14)15-11(9-10(3)4)13(5,6)8-2/h8-9,11H,2,7H2,1,3-6H3
InChIKeyOTRUQIDANLIZDL-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds5

About 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate

3,3,6-trimethylhepta-1,5-dien-4-yl propanoate (PubChem CID 101415797) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate.

Molecular Properties

Compound Name3,3,6-trimethylhepta-1,5-dien-4-yl propanoate
PubChem CID101415797
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3,3,6-trimethylhepta-1,5-dien-4-yl propanoate
SMILESC=CC(C)(C)C(C=C(C)C)OC(=O)CC
InChIInChI=1S/C13H22O2/c1-7-12(14)15-11(9-10(3)4)13(5,6)8-2/h8-9,11H,2,7H2,1,3-6H3
InChIKeyOTRUQIDANLIZDL-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate?
The IUPAC name of 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate (CID 101415797) is 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate.
What is the SMILES notation for 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate?
The canonical SMILES for 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate is C=CC(C)(C)C(C=C(C)C)OC(=O)CC.
What is the InChIKey of 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate?
The InChIKey is OTRUQIDANLIZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-7-12(14)15-11(9-10(3)4)13(5,6)8-2/h8-9,11H,2,7H2,1,3-6H3.
What are the key properties of 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate?
3,3,6-trimethylhepta-1,5-dien-4-yl propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate is sourced from PubChem (CID 101415797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).