(Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid

C20H39NO3 — CID 162830701

IUPAC(Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid
SMILESCCCCCC/C=C\CCC[C@H](CCC(C(=O)O)[C@H](C)O)CNC
InChIInChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-18(16-21-3)14-15-19(17(2)22)20(23)24/h9-10,17-19,21-22H,4-8,11-16H2,1-3H3,(H,23,24)/b10-9-/t17-,18+,19?/m0/s1
InChIKeyGVIOMEAINPFIEI-WNJJIRFSSA-N
MW341.54 g/mol
LogP4.38
Rot. Bonds16

About (Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid

(Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid (PubChem CID 162830701) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is (Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid.

Molecular Properties

Compound Name(Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid
PubChem CID162830701
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name(Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid
SMILESCCCCCC/C=C\CCC[C@H](CCC(C(=O)O)[C@H](C)O)CNC
InChIInChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-18(16-21-3)14-15-19(17(2)22)20(23)24/h9-10,17-19,21-22H,4-8,11-16H2,1-3H3,(H,23,24)/b10-9-/t17-,18+,19?/m0/s1
InChIKeyGVIOMEAINPFIEI-WNJJIRFSSA-N
XLogP4.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.38
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

(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
(Z,5S,7S)-5-(methylaminomethyl)-7-pentylhexadec-9-enoic acid
CID 163102500
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573

Frequently Asked Questions

What is the IUPAC name of (Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid?
The IUPAC name of (Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid (CID 162830701) is (Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid.
What is the SMILES notation for (Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid?
The canonical SMILES for (Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid is CCCCCC/C=C\CCC[C@H](CCC(C(=O)O)[C@H](C)O)CNC.
What is the InChIKey of (Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid?
The InChIKey is GVIOMEAINPFIEI-WNJJIRFSSA-N. The full InChI is InChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-18(16-21-3)14-15-19(17(2)22)20(23)24/h9-10,17-19,21-22H,4-8,11-16H2,1-3H3,(H,23,24)/b10-9-/t17-,18+,19?/m0/s1.
What are the key properties of (Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid?
(Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid has a molecular weight of 341.54 g/mol, XLogP of 4.38, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,5R)-2-[(1S)-1-hydroxyethyl]-5-(methylaminomethyl)hexadec-9-enoic acid is sourced from PubChem (CID 162830701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).