4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid

C22H30O5 — CID 45360055

IUPAC4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
SMILESCC(C)=CCC(O)/C(C)=C/Cc1cc(C(=O)O)cc(C/C=C(\C)CO)c1O
InChIInChI=1S/C22H30O5/c1-14(2)5-10-20(24)16(4)7-9-18-12-19(22(26)27)11-17(21(18)25)8-6-15(3)13-23/h5-7,11-12,20,23-25H,8-10,13H2,1-4H3,(H,26,27)/b15-6+,16-7+
InChIKeyDQNFLBXNPGBCOU-MBGCCUORSA-N
MW374.48 g/mol
LogP3.78
Rot. Bonds9

About 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid

4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid (PubChem CID 45360055) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
PubChem CID45360055
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
SMILESCC(C)=CCC(O)/C(C)=C/Cc1cc(C(=O)O)cc(C/C=C(\C)CO)c1O
InChIInChI=1S/C22H30O5/c1-14(2)5-10-20(24)16(4)7-9-18-12-19(22(26)27)11-17(21(18)25)8-6-15(3)13-23/h5-7,11-12,20,23-25H,8-10,13H2,1-4H3,(H,26,27)/b15-6+,16-7+
InChIKeyDQNFLBXNPGBCOU-MBGCCUORSA-N
XLogP3.78
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid (CID 45360055) is 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid is CC(C)=CCC(O)/C(C)=C/Cc1cc(C(=O)O)cc(C/C=C(\C)CO)c1O.
What is the InChIKey of 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid?
The InChIKey is DQNFLBXNPGBCOU-MBGCCUORSA-N. The full InChI is InChI=1S/C22H30O5/c1-14(2)5-10-20(24)16(4)7-9-18-12-19(22(26)27)11-17(21(18)25)8-6-15(3)13-23/h5-7,11-12,20,23-25H,8-10,13H2,1-4H3,(H,26,27)/b15-6+,16-7+.
What are the key properties of 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid?
4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid is sourced from PubChem (CID 45360055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).