[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate

C13H22O2 — CID 102116652

IUPAC[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCC/C=C/CC
InChIInChI=1S/C13H22O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5-7H,4,8-11H2,1-3H3/b7-6+,12-5+
InChIKeyAOPXMWQNIRDCFT-WDNXFHRVSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds7

About [(E)-oct-5-enyl] (E)-2-methylbut-2-enoate

[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate (PubChem CID 102116652) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(E)-oct-5-enyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate
PubChem CID102116652
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCC/C=C/CC
InChIInChI=1S/C13H22O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5-7H,4,8-11H2,1-3H3/b7-6+,12-5+
InChIKeyAOPXMWQNIRDCFT-WDNXFHRVSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
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'}

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Related Compounds

[(E)-non-5-enyl] (E)-2-methylbut-2-enoate
CID 102116658
[(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate
CID 15461361
[(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate
CID 91692546
[(Z)-tridec-10-enyl] acetate
CID 13086957
undecyl (E)-2-methylbut-2-enoate
CID 91701896
undec-10-enyl (E)-2-methylbut-2-enoate
CID 91701288
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
[(9Z,11E)-tetradeca-9,11-dienyl] acetate
CID 6441057
[(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate
CID 162095329
[(Z)-oct-5-enyl] 2-hydroxybutanoate
CID 71455451
[(Z)-hex-3-enyl] 2-oxopropanoate
CID 5363291

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-5-enyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(E)-oct-5-enyl] (E)-2-methylbut-2-enoate (CID 102116652) is [(E)-oct-5-enyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(E)-oct-5-enyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(E)-oct-5-enyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCCC/C=C/CC.
What is the InChIKey of [(E)-oct-5-enyl] (E)-2-methylbut-2-enoate?
The InChIKey is AOPXMWQNIRDCFT-WDNXFHRVSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5-7H,4,8-11H2,1-3H3/b7-6+,12-5+.
What are the key properties of [(E)-oct-5-enyl] (E)-2-methylbut-2-enoate?
[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-5-enyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 102116652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).