(E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid

C14H18O5 — CID 130310038

IUPAC(E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid
SMILESC/C=C\C/C=C\CCCC(=O)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H18O5/c1-2-3-4-5-6-7-8-9-13(17)19-14(18)11-10-12(15)16/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,15,16)/b3-2-,6-5-,11-10+
InChIKeyJRLKOJHUHOYGAA-INMDLIRGSA-N
MW266.29 g/mol
LogP2.39
Rot. Bonds8

About (E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid

(E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid (PubChem CID 130310038) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid
PubChem CID130310038
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid
SMILESC/C=C\C/C=C\CCCC(=O)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H18O5/c1-2-3-4-5-6-7-8-9-13(17)19-14(18)11-10-12(15)16/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,15,16)/b3-2-,6-5-,11-10+
InChIKeyJRLKOJHUHOYGAA-INMDLIRGSA-N
XLogP2.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-oxopent-2-enoyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241615
4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
CID 123873468
4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
acetic acid;(9E)-tetradeca-9,12-dien-1-ol
CID 122715473
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
(5Z,8Z,11Z,14Z)-19-methoxy-19-oxononadeca-5,8,11,14-tetraenoic acid
CID 172653541
but-2-enoyl pentanoate
CID 57274282
octacosa-20,23,26-trienoic acid
CID 169277364
henicosa-13,16,19-trienoic acid
CID 169277363
nonacosa-21,24,27-trienoic acid
CID 169276996

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid (CID 130310038) is (E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid is C/C=C\C/C=C\CCCC(=O)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid?
The InChIKey is JRLKOJHUHOYGAA-INMDLIRGSA-N. The full InChI is InChI=1S/C14H18O5/c1-2-3-4-5-6-7-8-9-13(17)19-14(18)11-10-12(15)16/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,15,16)/b3-2-,6-5-,11-10+.
What are the key properties of (E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid?
(E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5Z,8Z)-deca-5,8-dienoyl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 130310038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).