3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate

C18H22O4 — CID 145346902

IUPAC3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
SMILESC=C/C=C(\C=C)C(=O)OCCCOC(=O)/C(C=C)=C/C=C\C
InChIInChI=1S/C18H22O4/c1-5-9-12-16(8-4)18(20)22-14-10-13-21-17(19)15(7-3)11-6-2/h5-9,11-12H,2-4,10,13-14H2,1H3/b9-5-,15-11+,16-12+
InChIKeyLTFKNJCKQQPOLE-BXTSAKKESA-N
MW302.37 g/mol
LogP3.45
Rot. Bonds10

About 3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate

3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate (PubChem CID 145346902) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate.

Molecular Properties

Compound Name3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
PubChem CID145346902
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
SMILESC=C/C=C(\C=C)C(=O)OCCCOC(=O)/C(C=C)=C/C=C\C
InChIInChI=1S/C18H22O4/c1-5-9-12-16(8-4)18(20)22-14-10-13-21-17(19)15(7-3)11-6-2/h5-9,11-12H,2-4,10,13-14H2,1H3/b9-5-,15-11+,16-12+
InChIKeyLTFKNJCKQQPOLE-BXTSAKKESA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

pentyl (2E)-2-ethenylpenta-2,4-dienoate
CID 144992758
(2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate
CID 167019416
methyl 2-ethenylhepta-2,4,6-trienoate
CID 91067832
(propanoylamino) (2E)-2-ethenylpenta-2,4-dienoate
CID 142213114
(3E,5Z)-3-butoxyhepta-1,3,5-triene
CID 142022135
(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
CID 143337723
(4-ethylphenyl) (2E,4Z)-2-ethenylhexa-2,4-dienoate;methane
CID 144955249
(3Z,4Z,6Z)-4-ethenyl-3-ethylideneocta-1,4,6-triene;methane
CID 142141594
benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058
2-hydroxypropyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoate
CID 155380132
ethyl 2-ethenylbut-2-enoate
CID 123198246
(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one
CID 145079056

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate?
The IUPAC name of 3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate (CID 145346902) is 3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate.
What is the SMILES notation for 3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate?
The canonical SMILES for 3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate is C=C/C=C(\C=C)C(=O)OCCCOC(=O)/C(C=C)=C/C=C\C.
What is the InChIKey of 3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate?
The InChIKey is LTFKNJCKQQPOLE-BXTSAKKESA-N. The full InChI is InChI=1S/C18H22O4/c1-5-9-12-16(8-4)18(20)22-14-10-13-21-17(19)15(7-3)11-6-2/h5-9,11-12H,2-4,10,13-14H2,1H3/b9-5-,15-11+,16-12+.
What are the key properties of 3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate?
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate has a molecular weight of 302.37 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate is sourced from PubChem (CID 145346902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).