2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid

C23H42O6 — CID 141495778

IUPAC2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
SMILESCCCCCCCCC/C=C\CCCCCCCCC(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29,22(27)28)20(24)21(25)26/h10-11,20,24,29H,2-9,12-19H2,1H3,(H,25,26)(H,27,28)/b11-10-
InChIKeyXUOKZPBYAUYUKZ-KHPPLWFESA-N
MW414.58 g/mol
LogP5.07
Rot. Bonds20

About 2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid

2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid (PubChem CID 141495778) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid.

Molecular Properties

Compound Name2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
PubChem CID141495778
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
SMILESCCCCCCCCC/C=C\CCCCCCCCC(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29,22(27)28)20(24)21(25)26/h10-11,20,24,29H,2-9,12-19H2,1H3,(H,25,26)(H,27,28)/b11-10-
InChIKeyXUOKZPBYAUYUKZ-KHPPLWFESA-N
XLogP5.07
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.07
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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Related Compounds

2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
carbonic acid;(Z)-octadec-9-ene
CID 87599003
[(Z,2R)-2-(carboxymethyl)-1,2-dihydroxyoctadec-11-enyl]-trimethylazanium
CID 140592483
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid?
The IUPAC name of 2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid (CID 141495778) is 2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid.
What is the SMILES notation for 2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid?
The canonical SMILES for 2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid is CCCCCCCCC/C=C\CCCCCCCCC(O)(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid?
The InChIKey is XUOKZPBYAUYUKZ-KHPPLWFESA-N. The full InChI is InChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29,22(27)28)20(24)21(25)26/h10-11,20,24,29H,2-9,12-19H2,1H3,(H,25,26)(H,27,28)/b11-10-.
What are the key properties of 2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid?
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid has a molecular weight of 414.58 g/mol, XLogP of 5.07, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid is sourced from PubChem (CID 141495778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).