(E)-20-hydroxy-2-methylicos-4-enoic acid

C21H40O3 — CID 18981421

IUPAC(E)-20-hydroxy-2-methylicos-4-enoic acid
SMILESCC(C/C=C/CCCCCCCCCCCCCCCO)C(=O)O
InChIInChI=1S/C21H40O3/c1-20(21(23)24)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22/h14,16,20,22H,2-13,15,17-19H2,1H3,(H,23,24)/b16-14+
InChIKeyRSRQSPJWYLLTEQ-JQIJEIRASA-N
MW340.55 g/mol
LogP6.11
Rot. Bonds18

About (E)-20-hydroxy-2-methylicos-4-enoic acid

(E)-20-hydroxy-2-methylicos-4-enoic acid (PubChem CID 18981421) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is (E)-20-hydroxy-2-methylicos-4-enoic acid.

Molecular Properties

Compound Name(E)-20-hydroxy-2-methylicos-4-enoic acid
PubChem CID18981421
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name(E)-20-hydroxy-2-methylicos-4-enoic acid
SMILESCC(C/C=C/CCCCCCCCCCCCCCCO)C(=O)O
InChIInChI=1S/C21H40O3/c1-20(21(23)24)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22/h14,16,20,22H,2-13,15,17-19H2,1H3,(H,23,24)/b16-14+
InChIKeyRSRQSPJWYLLTEQ-JQIJEIRASA-N
XLogP6.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.11
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

hexadec-8-ene-1,16-diol
CID 54395986
(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 172875087
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573
acetic acid;hexadec-10-en-1-ol
CID 71444791
acetic acid;(Z)-tetradec-8-en-1-ol
CID 175504388
(Z)-12,12-di(propan-2-yloxy)dodec-9-en-1-ol
CID 10891946
(Z)-32-hydroxydotriacont-23-enoic acid
CID 13377993
15-hydroxypentadec-10-enoic acid
CID 165358734
14-hydroxytetradec-5-enoic acid
CID 78383968
20-hydroxyicosa-5,14-dienoic acid
CID 85146176
(7Z,11Z)-octadeca-7,11-diene-1,18-diol
CID 171904791

Frequently Asked Questions

What is the IUPAC name of (E)-20-hydroxy-2-methylicos-4-enoic acid?
The IUPAC name of (E)-20-hydroxy-2-methylicos-4-enoic acid (CID 18981421) is (E)-20-hydroxy-2-methylicos-4-enoic acid.
What is the SMILES notation for (E)-20-hydroxy-2-methylicos-4-enoic acid?
The canonical SMILES for (E)-20-hydroxy-2-methylicos-4-enoic acid is CC(C/C=C/CCCCCCCCCCCCCCCO)C(=O)O.
What is the InChIKey of (E)-20-hydroxy-2-methylicos-4-enoic acid?
The InChIKey is RSRQSPJWYLLTEQ-JQIJEIRASA-N. The full InChI is InChI=1S/C21H40O3/c1-20(21(23)24)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22/h14,16,20,22H,2-13,15,17-19H2,1H3,(H,23,24)/b16-14+.
What are the key properties of (E)-20-hydroxy-2-methylicos-4-enoic acid?
(E)-20-hydroxy-2-methylicos-4-enoic acid has a molecular weight of 340.55 g/mol, XLogP of 6.11, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-20-hydroxy-2-methylicos-4-enoic acid is sourced from PubChem (CID 18981421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).