2-methyldocosa-7,10,13,16-tetraenoic acid

C23H38O2 — CID 173392719

IUPAC2-methyldocosa-7,10,13,16-tetraenoic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCCC(C)C(=O)O
InChIInChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)23(24)25/h7-8,10-11,13-14,16-17,22H,3-6,9,12,15,18-21H2,1-2H3,(H,24,25)
InChIKeyWAXQQCJFPLEPDK-UHFFFAOYSA-N
MW346.56 g/mol
LogP7.24
Rot. Bonds16

About 2-methyldocosa-7,10,13,16-tetraenoic acid

2-methyldocosa-7,10,13,16-tetraenoic acid (PubChem CID 173392719) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-methyldocosa-7,10,13,16-tetraenoic acid.

Molecular Properties

Compound Name2-methyldocosa-7,10,13,16-tetraenoic acid
PubChem CID173392719
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name2-methyldocosa-7,10,13,16-tetraenoic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCCC(C)C(=O)O
InChIInChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)23(24)25/h7-8,10-11,13-14,16-17,22H,3-6,9,12,15,18-21H2,1-2H3,(H,24,25)
InChIKeyWAXQQCJFPLEPDK-UHFFFAOYSA-N
XLogP7.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.24
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

(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
CID 87447749
2-methylicosa-11,14-dienamide
CID 175746328
2-aminoethanol;(5Z,8Z,11Z,14Z)-2-methylicosa-5,8,11,14-tetraenoic acid
CID 174595895
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
(E)-2-methyloctadec-9-enamide
CID 19371032
6-methyltetracosa-10,13,16,19-tetraen-7-one
CID 123315985
2-methyloctanoic acid chloride
CID 86745562
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227

Frequently Asked Questions

What is the IUPAC name of 2-methyldocosa-7,10,13,16-tetraenoic acid?
The IUPAC name of 2-methyldocosa-7,10,13,16-tetraenoic acid (CID 173392719) is 2-methyldocosa-7,10,13,16-tetraenoic acid.
What is the SMILES notation for 2-methyldocosa-7,10,13,16-tetraenoic acid?
The canonical SMILES for 2-methyldocosa-7,10,13,16-tetraenoic acid is CCCCCC=CCC=CCC=CCC=CCCCCC(C)C(=O)O.
What is the InChIKey of 2-methyldocosa-7,10,13,16-tetraenoic acid?
The InChIKey is WAXQQCJFPLEPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)23(24)25/h7-8,10-11,13-14,16-17,22H,3-6,9,12,15,18-21H2,1-2H3,(H,24,25).
What are the key properties of 2-methyldocosa-7,10,13,16-tetraenoic acid?
2-methyldocosa-7,10,13,16-tetraenoic acid has a molecular weight of 346.56 g/mol, XLogP of 7.24, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldocosa-7,10,13,16-tetraenoic acid is sourced from PubChem (CID 173392719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).