(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid

C22H41NO3 — CID 87401017

IUPAC(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[C@@H](C(=O)O)N(C)C
InChIInChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24)21(22(25)26)23(2)3/h11-12,21H,4-10,13-19H2,1-3H3,(H,25,26)/b12-11-/t21-/m0/s1
InChIKeyNOGXLOPLSHJTLP-GMGKOPGTSA-N
MW367.57 g/mol
LogP5.61
Rot. Bonds18

About (Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid

(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid (PubChem CID 87401017) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is (Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid.

Molecular Properties

Compound Name(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid
PubChem CID87401017
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[C@@H](C(=O)O)N(C)C
InChIInChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24)21(22(25)26)23(2)3/h11-12,21H,4-10,13-19H2,1-3H3,(H,25,26)/b12-11-/t21-/m0/s1
InChIKeyNOGXLOPLSHJTLP-GMGKOPGTSA-N
XLogP5.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
CID 141268780
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
formaldehyde;octadec-9-enoic acid
CID 159210703
(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid
CID 175302717
ethene;octadec-9-enoic acid
CID 173100265
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-hexadec-8-enoic acid
CID 6430788

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid?
The IUPAC name of (Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid (CID 87401017) is (Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid.
What is the SMILES notation for (Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid?
The canonical SMILES for (Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)[C@@H](C(=O)O)N(C)C.
What is the InChIKey of (Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid?
The InChIKey is NOGXLOPLSHJTLP-GMGKOPGTSA-N. The full InChI is InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24)21(22(25)26)23(2)3/h11-12,21H,4-10,13-19H2,1-3H3,(H,25,26)/b12-11-/t21-/m0/s1.
What are the key properties of (Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid?
(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid has a molecular weight of 367.57 g/mol, XLogP of 5.61, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid is sourced from PubChem (CID 87401017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).