4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde

C18H20O4 — CID 153250622

IUPAC4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde
SMILESCOc1c(CCCc2ccc(O)cc2O)ccc(C=O)c1C
InChIInChI=1S/C18H20O4/c1-12-15(11-19)7-6-14(18(12)22-2)5-3-4-13-8-9-16(20)10-17(13)21/h6-11,20-21H,3-5H2,1-2H3
InChIKeyWTGDYPOVUBSAQX-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.40
Rot. Bonds6

About 4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde

4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde (PubChem CID 153250622) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde
PubChem CID153250622
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde
SMILESCOc1c(CCCc2ccc(O)cc2O)ccc(C=O)c1C
InChIInChI=1S/C18H20O4/c1-12-15(11-19)7-6-14(18(12)22-2)5-3-4-13-8-9-16(20)10-17(13)21/h6-11,20-21H,3-5H2,1-2H3
InChIKeyWTGDYPOVUBSAQX-UHFFFAOYSA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde?
The IUPAC name of 4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde (CID 153250622) is 4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde.
What is the SMILES notation for 4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde?
The canonical SMILES for 4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde is COc1c(CCCc2ccc(O)cc2O)ccc(C=O)c1C.
What is the InChIKey of 4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde?
The InChIKey is WTGDYPOVUBSAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-12-15(11-19)7-6-14(18(12)22-2)5-3-4-13-8-9-16(20)10-17(13)21/h6-11,20-21H,3-5H2,1-2H3.
What are the key properties of 4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde?
4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde has a molecular weight of 300.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde is sourced from PubChem (CID 153250622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).