2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid

C19H37NO3S — CID 139527895

IUPAC2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)O
InChIInChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20(2)17-18-24(22)23/h8-9H,3-7,10-18H2,1-2H3,(H,22,23)/b9-8-
InChIKeyMIUJLVTZJRKLTF-HJWRWDBZSA-N
MW359.58 g/mol
LogP4.92
Rot. Bonds16

About 2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid

2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid (PubChem CID 139527895) has the molecular formula C19H37NO3S and a molecular weight of 359.58 g/mol. Its IUPAC name is 2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid
PubChem CID139527895
Molecular FormulaC19H37NO3S
Molecular Weight359.58 g/mol
Exact Mass359.25
IUPAC Name2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)O
InChIInChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20(2)17-18-24(22)23/h8-9H,3-7,10-18H2,1-2H3,(H,22,23)/b9-8-
InChIKeyMIUJLVTZJRKLTF-HJWRWDBZSA-N
XLogP4.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.92
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
sodium;(Z)-N-methyl-N-(2-sulfinatoethyl)octadec-9-enamide;hydroxide
CID 153439313
(Z)-octadec-9-ene-1-sulfinic acid
CID 162512733
2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
CID 109374190
2-[methyl(octadec-11-enoyl)amino]acetic acid
CID 175197754
2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
CID 20606581
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc
CID 158929177
(Z)-N-methyl-N-(2-oxopropyl)octadec-9-enamide
CID 158023886
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664
4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284668
(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid?
The IUPAC name of 2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid (CID 139527895) is 2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid.
What is the SMILES notation for 2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid?
The canonical SMILES for 2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid is CCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)O.
What is the InChIKey of 2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid?
The InChIKey is MIUJLVTZJRKLTF-HJWRWDBZSA-N. The full InChI is InChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20(2)17-18-24(22)23/h8-9H,3-7,10-18H2,1-2H3,(H,22,23)/b9-8-.
What are the key properties of 2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid?
2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid has a molecular weight of 359.58 g/mol, XLogP of 4.92, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-hexadec-9-enoyl]-methylamino]ethanesulfinic acid is sourced from PubChem (CID 139527895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).