2,6-dihydroxy-3-pentylbenzaldehyde

C12H16O3 — CID 87948627

IUPAC2,6-dihydroxy-3-pentylbenzaldehyde
SMILESCCCCCc1ccc(O)c(C=O)c1O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-9-6-7-11(14)10(8-13)12(9)15/h6-8,14-15H,2-5H2,1H3
InChIKeyXHDMJKPZIUXHMJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.64
Rot. Bonds5

About 2,6-dihydroxy-3-pentylbenzaldehyde

2,6-dihydroxy-3-pentylbenzaldehyde (PubChem CID 87948627) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,6-dihydroxy-3-pentylbenzaldehyde.

Molecular Properties

Compound Name2,6-dihydroxy-3-pentylbenzaldehyde
PubChem CID87948627
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,6-dihydroxy-3-pentylbenzaldehyde
SMILESCCCCCc1ccc(O)c(C=O)c1O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-9-6-7-11(14)10(8-13)12(9)15/h6-8,14-15H,2-5H2,1H3
InChIKeyXHDMJKPZIUXHMJ-UHFFFAOYSA-N
XLogP2.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-6-hydroxybenzaldehyde
CID 19389412
2,6-dihydroxy-3-pentylbenzoic acid
CID 91382378
3-(3-formyl-2-hydroxy-6-octylphenyl)-2-hydroxy-4-octylbenzaldehyde
CID 101174824
4-hydroxy-3-pentylbenzaldehyde
CID 57447727
4-octyl-2,3-bis(prop-1-enyl)phenol
CID 70147182
2-hexadecylnaphthalene-1-carbaldehyde
CID 141208229
CID 173140007
CID 173140007
2-nonylphenol;oxaldehyde
CID 18943315
formic acid;2-hexylphenol
CID 174867354
3,4-diheptyl-2-hexylphenol
CID 66866250
2-dodecyl-4-ethyl-3-propylphenol
CID 66867159
4,5-didecylbenzene-1,2-diol
CID 15667809

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-3-pentylbenzaldehyde?
The IUPAC name of 2,6-dihydroxy-3-pentylbenzaldehyde (CID 87948627) is 2,6-dihydroxy-3-pentylbenzaldehyde.
What is the SMILES notation for 2,6-dihydroxy-3-pentylbenzaldehyde?
The canonical SMILES for 2,6-dihydroxy-3-pentylbenzaldehyde is CCCCCc1ccc(O)c(C=O)c1O.
What is the InChIKey of 2,6-dihydroxy-3-pentylbenzaldehyde?
The InChIKey is XHDMJKPZIUXHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-5-9-6-7-11(14)10(8-13)12(9)15/h6-8,14-15H,2-5H2,1H3.
What are the key properties of 2,6-dihydroxy-3-pentylbenzaldehyde?
2,6-dihydroxy-3-pentylbenzaldehyde has a molecular weight of 208.26 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-3-pentylbenzaldehyde is sourced from PubChem (CID 87948627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).