(11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride

C27H44ClNO — CID 174388614

IUPAC(11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride
SMILESC=C(NCc1ccccc1)C(=O)CCCCCCC/C=C\CCCCCCCC.Cl
InChIInChI=1S/C27H43NO.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(29)25(2)28-24-26-21-18-17-19-22-26;/h10-11,17-19,21-22,28H,2-9,12-16,20,23-24H2,1H3;1H/b11-10-;
InChIKeyYGNQHOQEODLERH-GMFCBQQYSA-N
MW434.11 g/mol
LogP8.32
Rot. Bonds19

About (11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride

(11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride (PubChem CID 174388614) has the molecular formula C27H44ClNO and a molecular weight of 434.11 g/mol. Its IUPAC name is (11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride.

Molecular Properties

Compound Name(11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride
PubChem CID174388614
Molecular FormulaC27H44ClNO
Molecular Weight434.11 g/mol
Exact Mass433.31
IUPAC Name(11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride
SMILESC=C(NCc1ccccc1)C(=O)CCCCCCC/C=C\CCCCCCCC.Cl
InChIInChI=1S/C27H43NO.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(29)25(2)28-24-26-21-18-17-19-22-26;/h10-11,17-19,21-22,28H,2-9,12-16,20,23-24H2,1H3;1H/b11-10-;
InChIKeyYGNQHOQEODLERH-GMFCBQQYSA-N
XLogP8.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.11
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyldocos-13-enamide;hydrochloride
CID 173286408
(E)-N-benzylhexadec-4-enamide
CID 175178729
(E)-N-benzyl-9-oxooctadec-12-enamide
CID 174776077
N-benzylundecanamide
CID 5078198
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
octadec-9-enoic acid;phenylmethanol
CID 67916229
(E)-N-benzyloct-3-enamide
CID 14875642
(Z)-octadec-9-enoic acid;phenylmethanamine
CID 56592825
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
N-(2-hydroxy-2-phenylethyl)octadeca-9,12-dienamide
CID 74954423
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492

Frequently Asked Questions

What is the IUPAC name of (11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride?
The IUPAC name of (11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride (CID 174388614) is (11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride.
What is the SMILES notation for (11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride?
The canonical SMILES for (11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride is C=C(NCc1ccccc1)C(=O)CCCCCCC/C=C\CCCCCCCC.Cl.
What is the InChIKey of (11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride?
The InChIKey is YGNQHOQEODLERH-GMFCBQQYSA-N. The full InChI is InChI=1S/C27H43NO.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(29)25(2)28-24-26-21-18-17-19-22-26;/h10-11,17-19,21-22,28H,2-9,12-16,20,23-24H2,1H3;1H/b11-10-;.
What are the key properties of (11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride?
(11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride has a molecular weight of 434.11 g/mol, XLogP of 8.32, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride is sourced from PubChem (CID 174388614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).