20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid

C36H65NO3 — CID 174104975

IUPAC20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid
SMILESC/C=C(\C1CC1)C(CC/C(=C/CC)C(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H65NO3/c1-5-23-31(30(3)4)28-29-34(33(6-2)32-26-27-32)37-35(38)24-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-25-36(39)40/h6,23,30,32,34H,5,7-22,24-29H2,1-4H3,(H,37,38)(H,39,40)/b31-23-,33-6+
InChIKeyMPBBPDIACOCMAE-UVYDVKLGSA-N
MW559.92 g/mol
LogP10.71
Rot. Bonds27

About 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid

20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid (PubChem CID 174104975) has the molecular formula C36H65NO3 and a molecular weight of 559.92 g/mol. Its IUPAC name is 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid
PubChem CID174104975
Molecular FormulaC36H65NO3
Molecular Weight559.92 g/mol
Exact Mass559.50
IUPAC Name20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid
SMILESC/C=C(\C1CC1)C(CC/C(=C/CC)C(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H65NO3/c1-5-23-31(30(3)4)28-29-34(33(6-2)32-26-27-32)37-35(38)24-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-25-36(39)40/h6,23,30,32,34H,5,7-22,24-29H2,1-4H3,(H,37,38)(H,39,40)/b31-23-,33-6+
InChIKeyMPBBPDIACOCMAE-UVYDVKLGSA-N
XLogP10.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.92
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 88946725
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 129026855
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
5-[[1,5-bis(ethylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145326538
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 89403948
bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid
CID 157237897

Frequently Asked Questions

What is the IUPAC name of 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid (CID 174104975) is 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid is C/C=C(\C1CC1)C(CC/C(=C/CC)C(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid?
The InChIKey is MPBBPDIACOCMAE-UVYDVKLGSA-N. The full InChI is InChI=1S/C36H65NO3/c1-5-23-31(30(3)4)28-29-34(33(6-2)32-26-27-32)37-35(38)24-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-25-36(39)40/h6,23,30,32,34H,5,7-22,24-29H2,1-4H3,(H,37,38)(H,39,40)/b31-23-,33-6+.
What are the key properties of 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid?
20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid has a molecular weight of 559.92 g/mol, XLogP of 10.71, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[(2E,7Z)-3-cyclopropyl-7-propan-2-yldeca-2,7-dien-4-yl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 174104975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).