2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde

C12H14O3 — CID 91620087

IUPAC2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde
SMILESCCC(C)c1c(C=O)ccc(O)c1C=O
InChIInChI=1S/C12H14O3/c1-3-8(2)12-9(6-13)4-5-11(15)10(12)7-14/h4-8,15H,3H2,1-2H3
InChIKeyFKBQQAWVVAPODH-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.53
Rot. Bonds4

About 2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde

2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde (PubChem CID 91620087) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde
PubChem CID91620087
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde
SMILESCCC(C)c1c(C=O)ccc(O)c1C=O
InChIInChI=1S/C12H14O3/c1-3-8(2)12-9(6-13)4-5-11(15)10(12)7-14/h4-8,15H,3H2,1-2H3
InChIKeyFKBQQAWVVAPODH-UHFFFAOYSA-N
XLogP2.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Plumbagin
CID 10205
3,5-Di-tert-butyl-4-hydroxybenzaldehyde
CID 73219
2-Hydroxy-4-methylbenzaldehyde
CID 61200
2-Hydroxy-1-naphthaldehyde
CID 12819
2-Hydroxy-5-methylacetophenone
CID 15068
4'-Hydroxy-3'-methylacetophenone
CID 70135
o-Thymotic acid
CID 11052
Isoplumbagin
CID 375105
Ramentaceone
CID 26905
2,6-Diformyl-4-methylphenol
CID 81744
3,5-Dimethyl-4-hydroxybenzaldehyde
CID 75222
6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde
CID 16745396

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde?
The IUPAC name of 2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde (CID 91620087) is 2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde?
The canonical SMILES for 2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde is CCC(C)c1c(C=O)ccc(O)c1C=O.
What is the InChIKey of 2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde?
The InChIKey is FKBQQAWVVAPODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-8(2)12-9(6-13)4-5-11(15)10(12)7-14/h4-8,15H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde?
2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde has a molecular weight of 206.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-hydroxybenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 91620087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).