2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid

C15H25NO6 — CID 89058879

IUPAC2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCCCCC/C=C\CCO)C(=O)O
InChIInChI=1S/C15H25NO6/c17-10-8-6-4-2-1-3-5-7-9-13(18)16-12(15(21)22)11-14(19)20/h4,6,12,17H,1-3,5,7-11H2,(H,16,18)(H,19,20)(H,21,22)/b6-4-
InChIKeyQUMRNMQSHPMHDG-XQRVVYSFSA-N
MW315.37 g/mol
LogP1.31
Rot. Bonds13

About 2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid

2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid (PubChem CID 89058879) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid
PubChem CID89058879
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCCCCC/C=C\CCO)C(=O)O
InChIInChI=1S/C15H25NO6/c17-10-8-6-4-2-1-3-5-7-9-13(18)16-12(15(21)22)11-14(19)20/h4,6,12,17H,1-3,5,7-11H2,(H,16,18)(H,19,20)(H,21,22)/b6-4-
InChIKeyQUMRNMQSHPMHDG-XQRVVYSFSA-N
XLogP1.31
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.31
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

(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 172875087
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
CID 87169965
(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid?
The IUPAC name of 2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid (CID 89058879) is 2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid is O=C(O)CC(NC(=O)CCCCCC/C=C\CCO)C(=O)O.
What is the InChIKey of 2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid?
The InChIKey is QUMRNMQSHPMHDG-XQRVVYSFSA-N. The full InChI is InChI=1S/C15H25NO6/c17-10-8-6-4-2-1-3-5-7-9-13(18)16-12(15(21)22)11-14(19)20/h4,6,12,17H,1-3,5,7-11H2,(H,16,18)(H,19,20)(H,21,22)/b6-4-.
What are the key properties of 2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid?
2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid has a molecular weight of 315.37 g/mol, XLogP of 1.31, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid is sourced from PubChem (CID 89058879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).