(2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid

C21H26O4 — CID 163043900

IUPAC(2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid
SMILESCC(C)=CCC/C(C)=C/CC[C@H](C(=O)O)c1cc2cc(O)ccc2o1
InChIInChI=1S/C21H26O4/c1-14(2)6-4-7-15(3)8-5-9-18(21(23)24)20-13-16-12-17(22)10-11-19(16)25-20/h6,8,10-13,18,22H,4-5,7,9H2,1-3H3,(H,23,24)/b15-8+/t18-/m0/s1
InChIKeyXZFXVBWSDABZIS-KWJIGKFDSA-N
MW342.44 g/mol
LogP5.78
Rot. Bonds8

About (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid

(2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid (PubChem CID 163043900) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid.

Molecular Properties

Compound Name(2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid
PubChem CID163043900
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid
SMILESCC(C)=CCC/C(C)=C/CC[C@H](C(=O)O)c1cc2cc(O)ccc2o1
InChIInChI=1S/C21H26O4/c1-14(2)6-4-7-15(3)8-5-9-18(21(23)24)20-13-16-12-17(22)10-11-19(16)25-20/h6,8,10-13,18,22H,4-5,7,9H2,1-3H3,(H,23,24)/b15-8+/t18-/m0/s1
InChIKeyXZFXVBWSDABZIS-KWJIGKFDSA-N
XLogP5.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic 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-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
2-(7,11-dimethyldodeca-6,10-dien-3-yl)-5,6-dimethoxy-1-benzofuran
CID 154075811
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoic acid
CID 10518482
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 53484007
(2S)-2-amino-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(4-hydroxyphenyl)propanamide
CID 67134874
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422
1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one
CID 123769442
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
CID 122362393
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245

Frequently Asked Questions

What is the IUPAC name of (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid?
The IUPAC name of (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid (CID 163043900) is (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid.
What is the SMILES notation for (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid?
The canonical SMILES for (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid is CC(C)=CCC/C(C)=C/CC[C@H](C(=O)O)c1cc2cc(O)ccc2o1.
What is the InChIKey of (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid?
The InChIKey is XZFXVBWSDABZIS-KWJIGKFDSA-N. The full InChI is InChI=1S/C21H26O4/c1-14(2)6-4-7-15(3)8-5-9-18(21(23)24)20-13-16-12-17(22)10-11-19(16)25-20/h6,8,10-13,18,22H,4-5,7,9H2,1-3H3,(H,23,24)/b15-8+/t18-/m0/s1.
What are the key properties of (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid?
(2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid has a molecular weight of 342.44 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid is sourced from PubChem (CID 163043900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).