(Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride

C44H80ClNO3 — CID 68979385

IUPAC(Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCO.CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](N)c1ccccc1.Cl
InChIInChI=1S/C26H43NO2.C18H36O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-26(28)25(27)24-21-18-17-19-22-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h9-10,17-19,21-22,25H,2-8,11-16,20,23,27H2,1H3;9-10,19H,2-8,11-18H2,1H3;1H/b2*10-9-;/t25-;;/m0../s1
InChIKeyVULMJBYBCWOLGQ-GEFZAKMZSA-N
MW706.58 g/mol
LogP13.71
Rot. Bonds33

About (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride

(Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride (PubChem CID 68979385) has the molecular formula C44H80ClNO3 and a molecular weight of 706.58 g/mol. Its IUPAC name is (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name(Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride
PubChem CID68979385
Molecular FormulaC44H80ClNO3
Molecular Weight706.58 g/mol
Exact Mass705.58
IUPAC Name(Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCO.CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](N)c1ccccc1.Cl
InChIInChI=1S/C26H43NO2.C18H36O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-26(28)25(27)24-21-18-17-19-22-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h9-10,17-19,21-22,25H,2-8,11-16,20,23,27H2,1H3;9-10,19H,2-8,11-18H2,1H3;1H/b2*10-9-;/t25-;;/m0../s1
InChIKeyVULMJBYBCWOLGQ-GEFZAKMZSA-N
XLogP13.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.58
LogP ≤ 513.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride with MolForge

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Related Compounds

[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate
CID 24894063
dihexyl 2-phenylpropanedioate
CID 19931020
[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate
CID 87759084
2-butoxyethyl (2R)-2-amino-2-phenylacetate
CID 61302671
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
hexyl (2R)-2-phenylbutanoate
CID 10729236
19-hydroxynonadecyl icos-13-enoate
CID 166097726
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
25-hydroxypentacosyl icos-13-enoate
CID 166097569

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride?
The IUPAC name of (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride (CID 68979385) is (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride.
What is the SMILES notation for (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride?
The canonical SMILES for (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride is CCCCCCCC/C=C\CCCCCCCCO.CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](N)c1ccccc1.Cl.
What is the InChIKey of (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride?
The InChIKey is VULMJBYBCWOLGQ-GEFZAKMZSA-N. The full InChI is InChI=1S/C26H43NO2.C18H36O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-26(28)25(27)24-21-18-17-19-22-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h9-10,17-19,21-22,25H,2-8,11-16,20,23,27H2,1H3;9-10,19H,2-8,11-18H2,1H3;1H/b2*10-9-;/t25-;;/m0../s1.
What are the key properties of (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride?
(Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride has a molecular weight of 706.58 g/mol, XLogP of 13.71, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride is sourced from PubChem (CID 68979385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).