2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid

C22H45NO3 — CID 6441126

IUPAC2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid
SMILESCC(C)(N)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2,5)3-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);6H,3,5H2,1-2H3/b10-9-;
InChIKeyWCDXNKJYIXSLTE-KVVVOXFISA-N
MW371.61 g/mol
LogP5.82
Rot. Bonds16

About 2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid

2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid (PubChem CID 6441126) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is 2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid
PubChem CID6441126
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Name2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid
SMILESCC(C)(N)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2,5)3-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);6H,3,5H2,1-2H3/b10-9-;
InChIKeyWCDXNKJYIXSLTE-KVVVOXFISA-N
XLogP5.82
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid (CID 6441126) is 2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid is CC(C)(N)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid?
The InChIKey is WCDXNKJYIXSLTE-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2,5)3-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);6H,3,5H2,1-2H3/b10-9-;.
What are the key properties of 2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid?
2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid has a molecular weight of 371.61 g/mol, XLogP of 5.82, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6441126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).