(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid

C39H71NO4 — CID 162469658

IUPAC(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(N)(C(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)35-39(40,38(43)44)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35,40H2,1-2H3,(H,43,44)/b19-17-,20-18-
InChIKeyFBFRHASKNBPUKS-CLFAGFIQSA-N
MW618.00 g/mol
LogP11.37
Rot. Bonds34

About (Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid

(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid (PubChem CID 162469658) has the molecular formula C39H71NO4 and a molecular weight of 618.00 g/mol. Its IUPAC name is (Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
PubChem CID162469658
Molecular FormulaC39H71NO4
Molecular Weight618.00 g/mol
Exact Mass617.54
IUPAC Name(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(N)(C(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)35-39(40,38(43)44)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35,40H2,1-2H3,(H,43,44)/b19-17-,20-18-
InChIKeyFBFRHASKNBPUKS-CLFAGFIQSA-N
XLogP11.37
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.00
LogP ≤ 511.37
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

2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
(E)-triacont-15-ene-8,23-dione
CID 11849500
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
(9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide
CID 175434740
1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one
CID 90888522
(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
CID 87287702
(E)-nonadec-12-en-9-one
CID 15584258
sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine
CID 174902182
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid?
The IUPAC name of (Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid (CID 162469658) is (Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid.
What is the SMILES notation for (Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid?
The canonical SMILES for (Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)CC(N)(C(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid?
The InChIKey is FBFRHASKNBPUKS-CLFAGFIQSA-N. The full InChI is InChI=1S/C39H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)35-39(40,38(43)44)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35,40H2,1-2H3,(H,43,44)/b19-17-,20-18-.
What are the key properties of (Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid?
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid has a molecular weight of 618.00 g/mol, XLogP of 11.37, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid is sourced from PubChem (CID 162469658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).