(Z)-7-imino-6-phenyliminoundec-9-enoic acid

C17H22N2O2 — CID 129210267

IUPAC(Z)-7-imino-6-phenyliminoundec-9-enoic acid
SMILES[H]/N=C(C/C=C\C)/C(CCCCC(=O)O)=N/c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-2-3-11-15(18)16(12-7-8-13-17(20)21)19-14-9-5-4-6-10-14/h2-6,9-10,18H,7-8,11-13H2,1H3,(H,20,21)/b3-2-,18-15+,19-16+
InChIKeyYPLSFSIKOHIAPW-IAOVDZENSA-N
MW286.38 g/mol
LogP4.39
Rot. Bonds9

About (Z)-7-imino-6-phenyliminoundec-9-enoic acid

(Z)-7-imino-6-phenyliminoundec-9-enoic acid (PubChem CID 129210267) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (Z)-7-imino-6-phenyliminoundec-9-enoic acid.

Molecular Properties

Compound Name(Z)-7-imino-6-phenyliminoundec-9-enoic acid
PubChem CID129210267
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(Z)-7-imino-6-phenyliminoundec-9-enoic acid
SMILES[H]/N=C(C/C=C\C)/C(CCCCC(=O)O)=N/c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-2-3-11-15(18)16(12-7-8-13-17(20)21)19-14-9-5-4-6-10-14/h2-6,9-10,18H,7-8,11-13H2,1H3,(H,20,21)/b3-2-,18-15+,19-16+
InChIKeyYPLSFSIKOHIAPW-IAOVDZENSA-N
XLogP4.39
TPSA73.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-N,7-N-diphenyldodecane-6,7-diimine;palladium
CID 87874738
hexanedioic acid;phthalic acid;prop-1-ene
CID 70426340
7-N,8-N-diphenyltetradecane-7,8-diimine;nickel
CID 87874780
(Z)-4-N,5-N-diphenylundec-2-ene-4,5-diimine;nickel
CID 87911857
5-N,6-N-diphenylpentadecane-5,6-diimine;palladium
CID 87874969
benzenethiol;hexanedioic acid
CID 70583090
decanedioic acid;phthalic acid
CID 67564124
6-N,7-N-diphenyldodec-4-ene-6,7-diimine;nickel
CID 173191426
5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
CID 87876795
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
(6Z)-6-hydroxyimino-6-phenylhexanoic acid
CID 121009203
1-phenylhex-4-en-2-one
CID 72746081

Frequently Asked Questions

What is the IUPAC name of (Z)-7-imino-6-phenyliminoundec-9-enoic acid?
The IUPAC name of (Z)-7-imino-6-phenyliminoundec-9-enoic acid (CID 129210267) is (Z)-7-imino-6-phenyliminoundec-9-enoic acid.
What is the SMILES notation for (Z)-7-imino-6-phenyliminoundec-9-enoic acid?
The canonical SMILES for (Z)-7-imino-6-phenyliminoundec-9-enoic acid is [H]/N=C(C/C=C\C)/C(CCCCC(=O)O)=N/c1ccccc1.
What is the InChIKey of (Z)-7-imino-6-phenyliminoundec-9-enoic acid?
The InChIKey is YPLSFSIKOHIAPW-IAOVDZENSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-3-11-15(18)16(12-7-8-13-17(20)21)19-14-9-5-4-6-10-14/h2-6,9-10,18H,7-8,11-13H2,1H3,(H,20,21)/b3-2-,18-15+,19-16+.
What are the key properties of (Z)-7-imino-6-phenyliminoundec-9-enoic acid?
(Z)-7-imino-6-phenyliminoundec-9-enoic acid has a molecular weight of 286.38 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-imino-6-phenyliminoundec-9-enoic acid is sourced from PubChem (CID 129210267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).