2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde

C16H20O3 — CID 162816221

IUPAC2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde
SMILESCCCCCC=CC=Cc1ccc(O)c(O)c1C=O
InChIInChI=1S/C16H20O3/c1-2-3-4-5-6-7-8-9-13-10-11-15(18)16(19)14(13)12-17/h6-12,18-19H,2-5H2,1H3
InChIKeyRFEBXOACIADDAU-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.06
Rot. Bonds7

About 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde

2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde (PubChem CID 162816221) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde.

Molecular Properties

Compound Name2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde
PubChem CID162816221
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde
SMILESCCCCCC=CC=Cc1ccc(O)c(O)c1C=O
InChIInChI=1S/C16H20O3/c1-2-3-4-5-6-7-8-9-13-10-11-15(18)16(19)14(13)12-17/h6-12,18-19H,2-5H2,1H3
InChIKeyRFEBXOACIADDAU-UHFFFAOYSA-N
XLogP4.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-6-[(1E,3E)-7-hydroxyundeca-1,3-dienyl]benzaldehyde
CID 171118921
2-pentadeca-1,3,5-trienylbenzene-1,3-diol
CID 91476848
2-octa-1,3-dienylphenol
CID 54092888
3-dec-1-enylbenzene-1,2-diol
CID 139606028
5-dec-1-enyl-2,3-dihydroxybenzaldehyde
CID 175410539
octadeca-1,3-dienylbenzene
CID 54155436
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133
4-dec-1-enylbenzene-1,3-diol
CID 140936059
3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane
CID 160833457
(22E)-heptatetraconta-22,24-diene
CID 56629131
3-hexa-1,3-dienylbenzene-1,2-diol
CID 139623398
3-heptadeca-1,3,5-trienylphenol
CID 175776848

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde?
The IUPAC name of 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde (CID 162816221) is 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde.
What is the SMILES notation for 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde?
The canonical SMILES for 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde is CCCCCC=CC=Cc1ccc(O)c(O)c1C=O.
What is the InChIKey of 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde?
The InChIKey is RFEBXOACIADDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-3-4-5-6-7-8-9-13-10-11-15(18)16(19)14(13)12-17/h6-12,18-19H,2-5H2,1H3.
What are the key properties of 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde?
2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde has a molecular weight of 260.33 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde is sourced from PubChem (CID 162816221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).