3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid

C22H32O5 — CID 10523586

IUPAC3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid
SMILESCC(C)=CCCC(C)(O)C(O)CC/C(C)=C/Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C22H32O5/c1-15(2)6-5-13-22(4,27)20(24)12-8-16(3)7-9-17-14-18(21(25)26)10-11-19(17)23/h6-7,10-11,14,20,23-24,27H,5,8-9,12-13H2,1-4H3,(H,25,26)/b16-7+
InChIKeyJXAFVRIAOQJYNY-FRKPEAEDSA-N
MW376.49 g/mol
LogP4.22
Rot. Bonds10

About 3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid

3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid (PubChem CID 10523586) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid
PubChem CID10523586
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid
SMILESCC(C)=CCCC(C)(O)C(O)CC/C(C)=C/Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C22H32O5/c1-15(2)6-5-13-22(4,27)20(24)12-8-16(3)7-9-17-14-18(21(25)26)10-11-19(17)23/h6-7,10-11,14,20,23-24,27H,5,8-9,12-13H2,1-4H3,(H,25,26)/b16-7+
InChIKeyJXAFVRIAOQJYNY-FRKPEAEDSA-N
XLogP4.22
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.22
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 3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid (CID 10523586) is 3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid is CC(C)=CCCC(C)(O)C(O)CC/C(C)=C/Cc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid?
The InChIKey is JXAFVRIAOQJYNY-FRKPEAEDSA-N. The full InChI is InChI=1S/C22H32O5/c1-15(2)6-5-13-22(4,27)20(24)12-8-16(3)7-9-17-14-18(21(25)26)10-11-19(17)23/h6-7,10-11,14,20,23-24,27H,5,8-9,12-13H2,1-4H3,(H,25,26)/b16-7+.
What are the key properties of 3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid?
3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid has a molecular weight of 376.49 g/mol, XLogP of 4.22, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 10523586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).