2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

C25H40O7 — CID 134361695

IUPAC2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
SMILESCC(O)(CC(=O)O)C(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O2.C5H8O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-5(10,4(8)9)2-3(6)7/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);10H,2H2,1H3,(H,6,7)(H,8,9)/b7-6-,10-9-,13-12-,16-15-;
InChIKeyGXHWBSVPSICIGB-XVSDJDOKSA-N
MW452.59 g/mol
LogP5.51
Rot. Bonds17

About 2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid (PubChem CID 134361695) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
PubChem CID134361695
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
SMILESCC(O)(CC(=O)O)C(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O2.C5H8O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-5(10,4(8)9)2-3(6)7/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);10H,2H2,1H3,(H,6,7)(H,8,9)/b7-6-,10-9-,13-12-,16-15-;
InChIKeyGXHWBSVPSICIGB-XVSDJDOKSA-N
XLogP5.51
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
The IUPAC name of 2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid (CID 134361695) is 2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid.
What is the SMILES notation for 2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
The canonical SMILES for 2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid is CC(O)(CC(=O)O)C(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.
What is the InChIKey of 2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
The InChIKey is GXHWBSVPSICIGB-XVSDJDOKSA-N. The full InChI is InChI=1S/C20H32O2.C5H8O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-5(10,4(8)9)2-3(6)7/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);10H,2H2,1H3,(H,6,7)(H,8,9)/b7-6-,10-9-,13-12-,16-15-;.
What are the key properties of 2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid has a molecular weight of 452.59 g/mol, XLogP of 5.51, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylbutanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid is sourced from PubChem (CID 134361695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).