[(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate

C13H22O2 — CID 101282998

IUPAC[(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate
SMILESCC/C=C/C(C)/C=C(\C)COC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-8-11(3)9-12(4)10-15-13(14)6-2/h7-9,11H,5-6,10H2,1-4H3/b8-7+,12-9+
InChIKeyDPPAXZQVQBLNJV-ANKZSMJWSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds6

About [(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate

[(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate (PubChem CID 101282998) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate.

Molecular Properties

Compound Name[(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate
PubChem CID101282998
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate
SMILESCC/C=C/C(C)/C=C(\C)COC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-8-11(3)9-12(4)10-15-13(14)6-2/h7-9,11H,5-6,10H2,1-4H3/b8-7+,12-9+
InChIKeyDPPAXZQVQBLNJV-ANKZSMJWSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

[(3E,5E)-2,4-dimethylocta-3,5-dienyl] propanoate
CID 101283001
[(2E,6E)-2,5-dimethylocta-2,6-dienyl] propanoate
CID 101283014
[(Z)-2-methyl-3-propanoyloxyprop-2-enyl] propanoate
CID 146216360
(2-acetyloxy-2-oxoethyl) propanoate
CID 57195909
[2-[2-[2-[2-(2-acetyloxy-2-oxoethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] propanoate
CID 174477288
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802
[(3E,6E)-2,5-dimethylocta-3,6-dienyl] propanoate
CID 101283017
sodium;hydride;(2-oxo-2-propanoyloxyethyl) propanoate
CID 175477931
2-methylnon-2-enyl propanoate
CID 5066536
methyl 2-methylhex-3-enoate
CID 544076
[(1E,4E)-2,6-dimethylocta-1,4-dienyl] propanoate
CID 101283023
propan-2-one;prop-2-enyl propanoate
CID 174904905

Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate?
The IUPAC name of [(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate (CID 101282998) is [(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate.
What is the SMILES notation for [(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate?
The canonical SMILES for [(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate is CC/C=C/C(C)/C=C(\C)COC(=O)CC.
What is the InChIKey of [(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate?
The InChIKey is DPPAXZQVQBLNJV-ANKZSMJWSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-8-11(3)9-12(4)10-15-13(14)6-2/h7-9,11H,5-6,10H2,1-4H3/b8-7+,12-9+.
What are the key properties of [(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate?
[(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5E)-2,4-dimethylocta-2,5-dienyl] propanoate is sourced from PubChem (CID 101282998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).