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

C22H32O5 — CID 10090954

IUPAC3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid
SMILESC/C(=C\Cc1cc(C(=O)O)ccc1O)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C22H32O5/c1-15(6-5-7-16(2)9-13-20(24)22(3,4)27)8-10-17-14-18(21(25)26)11-12-19(17)23/h7-8,11-12,14,20,23-24,27H,5-6,9-10,13H2,1-4H3,(H,25,26)/b15-8+,16-7+
InChIKeyYYGRLLZNBMWBAX-ANSQBLEFSA-N
MW376.49 g/mol
LogP4.22
Rot. Bonds10

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

3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid (PubChem CID 10090954) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid
PubChem CID10090954
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid
SMILESC/C(=C\Cc1cc(C(=O)O)ccc1O)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C22H32O5/c1-15(6-5-7-16(2)9-13-20(24)22(3,4)27)8-10-17-14-18(21(25)26)11-12-19(17)23/h7-8,11-12,14,20,23-24,27H,5-6,9-10,13H2,1-4H3,(H,25,26)/b15-8+,16-7+
InChIKeyYYGRLLZNBMWBAX-ANSQBLEFSA-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,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid (CID 10090954) is 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid is C/C(=C\Cc1cc(C(=O)O)ccc1O)CC/C=C(\C)CCC(O)C(C)(C)O.
What is the InChIKey of 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid?
The InChIKey is YYGRLLZNBMWBAX-ANSQBLEFSA-N. The full InChI is InChI=1S/C22H32O5/c1-15(6-5-7-16(2)9-13-20(24)22(3,4)27)8-10-17-14-18(21(25)26)11-12-19(17)23/h7-8,11-12,14,20,23-24,27H,5-6,9-10,13H2,1-4H3,(H,25,26)/b15-8+,16-7+.
What are the key properties of 3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid?
3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-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,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 10090954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).