(9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid

C18H31NO3 — CID 87384657

IUPAC(9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid
SMILESNC(=O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H31NO3/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H2,19,20)(H,21,22)/b2-1-,7-5-
InChIKeySYLYJRGQBJDGAT-PQZOIKATSA-N
MW309.45 g/mol
LogP4.35
Rot. Bonds15

About (9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid

(9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid (PubChem CID 87384657) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid
PubChem CID87384657
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid
SMILESNC(=O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H31NO3/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H2,19,20)(H,21,22)/b2-1-,7-5-
InChIKeySYLYJRGQBJDGAT-PQZOIKATSA-N
XLogP4.35
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.35
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

heptatriaconta-9,12,25,28-tetraenediamide
CID 154187991
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
octatriaconta-9,12,26,29-tetraenediamide
CID 154085850
tetradeca-5,8-dienedioic acid
CID 54091580
(4Z)-hexadeca-4,7,10-trienedioic acid
CID 86752598
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
hentetraconta-10,31-dienediamide
CID 175604494
(E)-hexadec-8-enediamide
CID 21140246
tetradec-6-enedioic acid
CID 151545129
dopentaconta-13,39-dienediamide
CID 154089546

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid (CID 87384657) is (9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid is NC(=O)CCCC/C=C\C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid?
The InChIKey is SYLYJRGQBJDGAT-PQZOIKATSA-N. The full InChI is InChI=1S/C18H31NO3/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7H,3-4,6,8-16H2,(H2,19,20)(H,21,22)/b2-1-,7-5-.
What are the key properties of (9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid?
(9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid has a molecular weight of 309.45 g/mol, XLogP of 4.35, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid is sourced from PubChem (CID 87384657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).