[(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate

C14H22O2 — CID 91692546

IUPAC[(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCC/C=C/C/C=C\CC
InChIInChI=1S/C14H22O2/c1-4-6-7-8-9-10-11-12-16-14(15)13(3)5-2/h5-7,9-10H,4,8,11-12H2,1-3H3/b7-6-,10-9+,13-5-
InChIKeyWEAURLULERZRJZ-BRAORDAESA-N
MW222.33 g/mol
LogP3.80
Rot. Bonds7

About [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate

[(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate (PubChem CID 91692546) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate
PubChem CID91692546
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCC/C=C/C/C=C\CC
InChIInChI=1S/C14H22O2/c1-4-6-7-8-9-10-11-12-16-14(15)13(3)5-2/h5-7,9-10H,4,8,11-12H2,1-3H3/b7-6-,10-9+,13-5-
InChIKeyWEAURLULERZRJZ-BRAORDAESA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.80
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate
CID 15461361
[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate
CID 102116652
[(Z)-hex-3-enyl] 2-oxopropanoate
CID 5363291
[(3Z,8Z)-tetradeca-3,8,11-trienyl] acetate
CID 150495020
[(3E,8Z,11Z)-tetradeca-3,8,11-trienyl] 2-fluoroprop-2-enoate
CID 171776215
nona-3,6-dienyl butanoate
CID 175586179
[(E)-non-5-enyl] (E)-2-methylbut-2-enoate
CID 102116658
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate
CID 25010496
[(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate
CID 91698107
2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate
CID 140637121
[(E)-hex-3-enyl] carbonochloridate
CID 13308511

Frequently Asked Questions

What is the IUPAC name of [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate (CID 91692546) is [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCC/C=C/C/C=C\CC.
What is the InChIKey of [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate?
The InChIKey is WEAURLULERZRJZ-BRAORDAESA-N. The full InChI is InChI=1S/C14H22O2/c1-4-6-7-8-9-10-11-12-16-14(15)13(3)5-2/h5-7,9-10H,4,8,11-12H2,1-3H3/b7-6-,10-9+,13-5-.
What are the key properties of [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate?
[(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 91692546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).