2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid

C40H70O4 — CID 123723408

IUPAC2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=Cc1ccc(O)c(OC)c1)C(=O)O
InChIInChI=1S/C40H70O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-37(40(42)43)34-36-32-33-38(41)39(35-36)44-2/h32-35,41H,3-31H2,1-2H3,(H,42,43)
InChIKeyRUMUYBJQKRHDQG-UHFFFAOYSA-N
MW615.00 g/mol
LogP13.20
Rot. Bonds32

About 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid

2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid (PubChem CID 123723408) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
PubChem CID123723408
Molecular FormulaC40H70O4
Molecular Weight615.00 g/mol
Exact Mass614.53
IUPAC Name2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=Cc1ccc(O)c(OC)c1)C(=O)O
InChIInChI=1S/C40H70O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-37(40(42)43)34-36-32-33-38(41)39(35-36)44-2/h32-35,41H,3-31H2,1-2H3,(H,42,43)
InChIKeyRUMUYBJQKRHDQG-UHFFFAOYSA-N
XLogP13.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 513.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
CID 175346635
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
CID 90970881
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadeca-1,3-dien-5-one
CID 86251922
(2E)-2-[(3-methoxy-4-octoxyphenyl)methylidene]-8-trichlorosilyloctanoic acid
CID 142687917
(2E)-2-[(3-decoxy-4-methoxyphenyl)methylidene]-8-triethoxysilyloctanoic acid
CID 142687780
1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
CID 75081697
(E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one
CID 11462190
(2E)-2-[(3-methoxy-4-pentanoyloxyphenyl)methylidene]pentanoic acid
CID 70408287
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
(2E)-2-benzylideneheptanoic acid
CID 14318164
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid?
The IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid (CID 123723408) is 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=Cc1ccc(O)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid?
The InChIKey is RUMUYBJQKRHDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-37(40(42)43)34-36-32-33-38(41)39(35-36)44-2/h32-35,41H,3-31H2,1-2H3,(H,42,43).
What are the key properties of 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid?
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid has a molecular weight of 615.00 g/mol, XLogP of 13.20, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid is sourced from PubChem (CID 123723408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).