2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde

C17H26O4 — CID 18620338

IUPAC2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde
SMILESCCC(C)COc1ccc(C=O)c(O)c1OCC(C)CC
InChIInChI=1S/C17H26O4/c1-5-12(3)10-20-15-8-7-14(9-18)16(19)17(15)21-11-13(4)6-2/h7-9,12-13,19H,5-6,10-11H2,1-4H3
InChIKeyVPQHKMRRRSCDIQ-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.05
Rot. Bonds9

About 2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde

2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde (PubChem CID 18620338) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde
PubChem CID18620338
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde
SMILESCCC(C)COc1ccc(C=O)c(O)c1OCC(C)CC
InChIInChI=1S/C17H26O4/c1-5-12(3)10-20-15-8-7-14(9-18)16(19)17(15)21-11-13(4)6-2/h7-9,12-13,19H,5-6,10-11H2,1-4H3
InChIKeyVPQHKMRRRSCDIQ-UHFFFAOYSA-N
XLogP4.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Vanillin
CID 1183
Quercetin
CID 5280343
Tangeretin
CID 68077
Octabenzone
CID 15797
Diosmetin
CID 5281612
Hesperetin
CID 72281
Luteolin
CID 5280445
Ethylvanillin
CID 8467
Syringic Acid
CID 10742
Baicalein
CID 5281605
Glycitein
CID 5317750
Fisetin
CID 5281614

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde?
The IUPAC name of 2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde (CID 18620338) is 2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde.
What is the SMILES notation for 2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde?
The canonical SMILES for 2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde is CCC(C)COc1ccc(C=O)c(O)c1OCC(C)CC.
What is the InChIKey of 2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde?
The InChIKey is VPQHKMRRRSCDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-12(3)10-20-15-8-7-14(9-18)16(19)17(15)21-11-13(4)6-2/h7-9,12-13,19H,5-6,10-11H2,1-4H3.
What are the key properties of 2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde?
2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde has a molecular weight of 294.39 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4-bis(2-methylbutoxy)benzaldehyde is sourced from PubChem (CID 18620338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).