[(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate

C20H34O3 — CID 175339992

IUPAC[(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate
SMILESC/C=C\CCCC(CC)C(=O)OC(=O)C(CCC)CC/C=C\C
InChIInChI=1S/C20H34O3/c1-5-9-11-13-15-17(8-4)19(21)23-20(22)18(14-7-3)16-12-10-6-2/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3/b9-5-,10-6-
InChIKeyXATRXQPKSHOPRJ-OZDSWYPASA-N
MW322.49 g/mol
LogP5.60
Rot. Bonds12

About [(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate

[(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate (PubChem CID 175339992) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is [(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate.

Molecular Properties

Compound Name[(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate
PubChem CID175339992
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name[(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate
SMILESC/C=C\CCCC(CC)C(=O)OC(=O)C(CCC)CC/C=C\C
InChIInChI=1S/C20H34O3/c1-5-9-11-13-15-17(8-4)19(21)23-20(22)18(14-7-3)16-12-10-6-2/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3/b9-5-,10-6-
InChIKeyXATRXQPKSHOPRJ-OZDSWYPASA-N
XLogP5.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-propylnon-7-enoate
CID 175432336
2-propylhept-6-enoyl 2-propylhept-6-enoate
CID 139914283
2-propylpentanoyl 2-propylpentanoate
CID 10923624
tert-butyl 2-ethylnon-7-enoate
CID 141062972
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
2-propylnonanoyl 2-propylnonanoate
CID 54359138
2-ethylnon-7-enoic acid
CID 143730555
ethyl 2-propyltetradec-5-enoate
CID 154049027
ethyl 2-propyloctadec-5-enoate
CID 91292288
tert-butyl 2-butylnon-7-enoate
CID 175548594
(E)-7-ethylundec-2-en-6-one
CID 91694770
ethyl 2-propyloct-5-enoate
CID 140550038

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate?
The IUPAC name of [(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate (CID 175339992) is [(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate.
What is the SMILES notation for [(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate?
The canonical SMILES for [(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate is C/C=C\CCCC(CC)C(=O)OC(=O)C(CCC)CC/C=C\C.
What is the InChIKey of [(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate?
The InChIKey is XATRXQPKSHOPRJ-OZDSWYPASA-N. The full InChI is InChI=1S/C20H34O3/c1-5-9-11-13-15-17(8-4)19(21)23-20(22)18(14-7-3)16-12-10-6-2/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3/b9-5-,10-6-.
What are the key properties of [(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate?
[(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate has a molecular weight of 322.49 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate is sourced from PubChem (CID 175339992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).