butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

C24H38O6 — CID 161044709

IUPACbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C20H32O2.C4H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;5-3(6)1-2-4(7)8/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);1-2H2,(H,5,6)(H,7,8)/b7-6-,10-9-,13-12-,16-15-;
InChIKeyUBIQCJXYIGDUJQ-XVSDJDOKSA-N
MW422.56 g/mol
LogP6.15
Rot. Bonds17

About butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid (PubChem CID 161044709) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid.

Molecular Properties

Compound Namebutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
PubChem CID161044709
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Namebutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C20H32O2.C4H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;5-3(6)1-2-4(7)8/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);1-2H2,(H,5,6)(H,7,8)/b7-6-,10-9-,13-12-,16-15-;
InChIKeyUBIQCJXYIGDUJQ-XVSDJDOKSA-N
XLogP6.15
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865
(5E,8E,14E)-icosa-5,8,14-trienoic acid
CID 6439516
octadeca-5,8,12-trienoic acid
CID 173410931
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
CID 87290377
CID 87290377
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;nonanedioic acid
CID 161210613
potassium;hydride;icosa-5,8,11,14-tetraenoic acid
CID 173062804
(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid
CID 87638416
(6Z)-octadeca-6,9,12-trienoic acid
CID 87131642

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
The IUPAC name of butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid (CID 161044709) is butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid.
What is the SMILES notation for butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
The canonical SMILES for butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
The InChIKey is UBIQCJXYIGDUJQ-XVSDJDOKSA-N. The full InChI is InChI=1S/C20H32O2.C4H6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;5-3(6)1-2-4(7)8/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);1-2H2,(H,5,6)(H,7,8)/b7-6-,10-9-,13-12-,16-15-;.
What are the key properties of butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid has a molecular weight of 422.56 g/mol, XLogP of 6.15, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid is sourced from PubChem (CID 161044709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).