(E)-tricos-18-enoic acid

C23H44O2 — CID 20847589

IUPAC(E)-tricos-18-enoic acid
SMILESCCCC/C=C/CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h5-6H,2-4,7-22H2,1H3,(H,24,25)/b6-5+
InChIKeyBSDQMUMDKOWNMX-AATRIKPKSA-N
MW352.60 g/mol
LogP8.06
Rot. Bonds20

About (E)-tricos-18-enoic acid

(E)-tricos-18-enoic acid (PubChem CID 20847589) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is (E)-tricos-18-enoic acid.

Molecular Properties

Compound Name(E)-tricos-18-enoic acid
PubChem CID20847589
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name(E)-tricos-18-enoic acid
SMILESCCCC/C=C/CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h5-6H,2-4,7-22H2,1H3,(H,24,25)/b6-5+
InChIKeyBSDQMUMDKOWNMX-AATRIKPKSA-N
XLogP8.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(E)-tetradec-9-enoic acid
CID 5312402
(E)-hexadec-11-enoic acid
CID 5312413
(E)-nonadec-14-enoic acid
CID 101410255
iron;(Z)-octadec-13-enoic acid
CID 175306655
praseodymium;(Z)-tetradec-9-enoic acid
CID 155169102
nickel;bis((Z)-tetradec-9-enoic acid)
CID 155704204
erbium;(Z)-tetradec-9-enoic acid
CID 155169208
lanthanum;tris((Z)-tetradec-9-enoic acid)
CID 155704268
tetradecanoic acid;tetradec-9-enoic acid
CID 162088286
dysprosium;tris((Z)-tetradec-9-enoic acid)
CID 155704207
lithium;hydride;tetradec-9-enoic acid
CID 173353076
tetradec-8-enoic acid
CID 54338786

Frequently Asked Questions

What is the IUPAC name of (E)-tricos-18-enoic acid?
The IUPAC name of (E)-tricos-18-enoic acid (CID 20847589) is (E)-tricos-18-enoic acid.
What is the SMILES notation for (E)-tricos-18-enoic acid?
The canonical SMILES for (E)-tricos-18-enoic acid is CCCC/C=C/CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (E)-tricos-18-enoic acid?
The InChIKey is BSDQMUMDKOWNMX-AATRIKPKSA-N. The full InChI is InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h5-6H,2-4,7-22H2,1H3,(H,24,25)/b6-5+.
What are the key properties of (E)-tricos-18-enoic acid?
(E)-tricos-18-enoic acid has a molecular weight of 352.60 g/mol, XLogP of 8.06, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-tricos-18-enoic acid is sourced from PubChem (CID 20847589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).