(Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid

C23H45NO2 — CID 163102500

IUPAC(Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid
SMILESCCCCCC/C=C\C[C@H](CCCCC)C[C@H](CCCC(=O)O)CNC
InChIInChI=1S/C23H45NO2/c1-4-6-8-9-10-11-13-16-21(15-12-7-5-2)19-22(20-24-3)17-14-18-23(25)26/h11,13,21-22,24H,4-10,12,14-20H2,1-3H3,(H,25,26)/b13-11-/t21-,22-/m0/s1
InChIKeyOSLCIRVTDLVRRQ-DXSUYABFSA-N
MW367.62 g/mol
LogP6.58
Rot. Bonds19

About (Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid

(Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid (PubChem CID 163102500) has the molecular formula C23H45NO2 and a molecular weight of 367.62 g/mol. Its IUPAC name is (Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid.

Molecular Properties

Compound Name(Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid
PubChem CID163102500
Molecular FormulaC23H45NO2
Molecular Weight367.62 g/mol
Exact Mass367.35
IUPAC Name(Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid
SMILESCCCCCC/C=C\C[C@H](CCCCC)C[C@H](CCCC(=O)O)CNC
InChIInChI=1S/C23H45NO2/c1-4-6-8-9-10-11-13-16-21(15-12-7-5-2)19-22(20-24-3)17-14-18-23(25)26/h11,13,21-22,24H,4-10,12,14-20H2,1-3H3,(H,25,26)/b13-11-/t21-,22-/m0/s1
InChIKeyOSLCIRVTDLVRRQ-DXSUYABFSA-N
XLogP6.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

5-butyloctadec-9-enoic acid
CID 57247425
9-ethyloctadec-12-enoic acid
CID 91579793
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
(Z)-9-methylheptadec-6-enoic acid
CID 52921788
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635
(Z,12R)-5,12-dihydroxyoctadec-9-enoic acid
CID 87091224
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
butane-1,1-diol;(Z)-12-hydroxyoctadec-9-enoic acid
CID 175297629

Frequently Asked Questions

What is the IUPAC name of (Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid?
The IUPAC name of (Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid (CID 163102500) is (Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid.
What is the SMILES notation for (Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid?
The canonical SMILES for (Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid is CCCCCC/C=C\C[C@H](CCCCC)C[C@H](CCCC(=O)O)CNC.
What is the InChIKey of (Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid?
The InChIKey is OSLCIRVTDLVRRQ-DXSUYABFSA-N. The full InChI is InChI=1S/C23H45NO2/c1-4-6-8-9-10-11-13-16-21(15-12-7-5-2)19-22(20-24-3)17-14-18-23(25)26/h11,13,21-22,24H,4-10,12,14-20H2,1-3H3,(H,25,26)/b13-11-/t21-,22-/m0/s1.
What are the key properties of (Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid?
(Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid has a molecular weight of 367.62 g/mol, XLogP of 6.58, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid is sourced from PubChem (CID 163102500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).