3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid

C17H22O3 — CID 5280844

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid
SMILESCC(C)=CCC/C(C)=C/Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+
InChIKeyHKIMBCGCVPYUTJ-NTUHNPAUSA-N
MW274.36 g/mol
LogP4.33
Rot. Bonds6

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid (PubChem CID 5280844) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid
PubChem CID5280844
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid
SMILESCC(C)=CCC/C(C)=C/Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+
InChIKeyHKIMBCGCVPYUTJ-NTUHNPAUSA-N
XLogP4.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid (CID 5280844) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid is CC(C)=CCC/C(C)=C/Cc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid?
The InChIKey is HKIMBCGCVPYUTJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid has a molecular weight of 274.36 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 5280844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).