2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde

C14H20O4 — CID 139404378

IUPAC2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde
SMILESCc1cc(COCCC(C)C)c(C=O)c(O)c1O
InChIInChI=1S/C14H20O4/c1-9(2)4-5-18-8-11-6-10(3)13(16)14(17)12(11)7-15/h6-7,9,16-17H,4-5,8H2,1-3H3
InChIKeyRYQXKYFFGMJEOO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.78
Rot. Bonds6

About 2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde

2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde (PubChem CID 139404378) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde.

Molecular Properties

Compound Name2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde
PubChem CID139404378
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde
SMILESCc1cc(COCCC(C)C)c(C=O)c(O)c1O
InChIInChI=1S/C14H20O4/c1-9(2)4-5-18-8-11-6-10(3)13(16)14(17)12(11)7-15/h6-7,9,16-17H,4-5,8H2,1-3H3
InChIKeyRYQXKYFFGMJEOO-UHFFFAOYSA-N
XLogP2.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2,3-dihydroxy-6-(methoxymethyl)-4-methylbenzaldehyde
CID 150672330
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
[5-methyl-4-(3-methylbutoxymethyl)furan-2-yl]methanamine
CID 62445155
4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde
CID 59245474
2-(3-methylbutoxymethyl)benzenecarbothioamide
CID 24709954
N-[[2-methyl-5-(3-methylbutoxymethyl)furan-3-yl]methyl]ethanamine
CID 55077940
benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane
CID 175551750
1-fluoro-2-(3-methylbutoxymethyl)benzene
CID 91704397
1-methoxy-2-(3-methylbutoxymethyl)benzene
CID 91710990
N-[[3-(3-methylbutoxymethyl)furan-2-yl]methyl]ethanamine
CID 62445339
[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine
CID 64764838
4-(butoxymethyl)-2-dodecan-2-yl-6-methylphenol
CID 19868288

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde?
The IUPAC name of 2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde (CID 139404378) is 2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde.
What is the SMILES notation for 2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde?
The canonical SMILES for 2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde is Cc1cc(COCCC(C)C)c(C=O)c(O)c1O.
What is the InChIKey of 2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde?
The InChIKey is RYQXKYFFGMJEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)4-5-18-8-11-6-10(3)13(16)14(17)12(11)7-15/h6-7,9,16-17H,4-5,8H2,1-3H3.
What are the key properties of 2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde?
2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde has a molecular weight of 252.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-methyl-6-(3-methylbutoxymethyl)benzaldehyde is sourced from PubChem (CID 139404378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).