(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid

C40H73NO4 — CID 87287702

IUPAC(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCN)(C(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)40(35-36-41,39(44)45)38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36,41H2,1-2H3,(H,44,45)/b19-17-,20-18-
InChIKeyPMOMWKJCOPFPPL-CLFAGFIQSA-N
MW632.03 g/mol
LogP11.62
Rot. Bonds35

About (Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid

(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid (PubChem CID 87287702) has the molecular formula C40H73NO4 and a molecular weight of 632.03 g/mol. Its IUPAC name is (Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
PubChem CID87287702
Molecular FormulaC40H73NO4
Molecular Weight632.03 g/mol
Exact Mass631.55
IUPAC Name(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCN)(C(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)40(35-36-41,39(44)45)38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36,41H2,1-2H3,(H,44,45)/b19-17-,20-18-
InChIKeyPMOMWKJCOPFPPL-CLFAGFIQSA-N
XLogP11.62
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.03
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
2,2-bis[(Z)-octadec-9-enoyl]hexanediamide
CID 141037872
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine
CID 174902182
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid
CID 6441410
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid?
The IUPAC name of (Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid (CID 87287702) is (Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid.
What is the SMILES notation for (Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid?
The canonical SMILES for (Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)C(CCN)(C(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid?
The InChIKey is PMOMWKJCOPFPPL-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)40(35-36-41,39(44)45)38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36,41H2,1-2H3,(H,44,45)/b19-17-,20-18-.
What are the key properties of (Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid?
(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid has a molecular weight of 632.03 g/mol, XLogP of 11.62, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid is sourced from PubChem (CID 87287702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).