4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde

C17H22O3 — CID 14163451

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(C=O)cc1O
InChIInChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-15-16(19)9-14(11-18)10-17(15)20/h5,7,9-11,19-20H,4,6,8H2,1-3H3/b13-7+
InChIKeyYMZBLCOCJILVMY-NTUHNPAUSA-N
MW274.36 g/mol
LogP4.15
Rot. Bonds6

About 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde (PubChem CID 14163451) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde
PubChem CID14163451
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(C=O)cc1O
InChIInChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-15-16(19)9-14(11-18)10-17(15)20/h5,7,9-11,19-20H,4,6,8H2,1-3H3/b13-7+
InChIKeyYMZBLCOCJILVMY-NTUHNPAUSA-N
XLogP4.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-4-methylbenzaldehyde
CID 61200
2,6-Dihydroxy-4-Methylbenzaldehyde
CID 458186
3',5'-Dihydroxyacetophenone
CID 103993
6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde
CID 16745396
3-Hydroxy-5-methoxybenzaldehyde
CID 5314561
Hydroxysydonic acid, (A+-)-
CID 16745403
1-(2,6-Dihydroxyphenyl)dodecan-1-one
CID 365016
4-Isopropyl salicylaldehyde
CID 10149024
3-Hydroxy-4-methylbenzaldehyde
CID 585182
o-Orsellinaldehyde
CID 251690
2,4-Dihydroxy-5-methylbenzaldehyde
CID 21106175
3-Methylorcylaldehyde
CID 596811

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde (CID 14163451) is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde is CC(C)=CCC/C(C)=C/Cc1c(O)cc(C=O)cc1O.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde?
The InChIKey is YMZBLCOCJILVMY-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-15-16(19)9-14(11-18)10-17(15)20/h5,7,9-11,19-20H,4,6,8H2,1-3H3/b13-7+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde?
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde has a molecular weight of 274.36 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxybenzaldehyde is sourced from PubChem (CID 14163451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).