(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal

C14H20O3 — CID 54589628

IUPAC(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal
SMILESCOc1cc([C@H](C)CCC=O)c(OC)cc1C
InChIInChI=1S/C14H20O3/c1-10(6-5-7-15)12-9-13(16-3)11(2)8-14(12)17-4/h7-10H,5-6H2,1-4H3/t10-/m1/s1
InChIKeyPRKBTLMOPXLBDQ-SNVBAGLBSA-N
MW236.31 g/mol
LogP3.09
Rot. Bonds6

About (4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal

(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal (PubChem CID 54589628) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal.

Molecular Properties

Compound Name(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal
PubChem CID54589628
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal
SMILESCOc1cc([C@H](C)CCC=O)c(OC)cc1C
InChIInChI=1S/C14H20O3/c1-10(6-5-7-15)12-9-13(16-3)11(2)8-14(12)17-4/h7-10H,5-6H2,1-4H3/t10-/m1/s1
InChIKeyPRKBTLMOPXLBDQ-SNVBAGLBSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal
CID 57157289
(4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal
CID 10847418
3-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077547
1-(2,5-dimethoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933112
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
1-butan-2-yl-5-methoxy-2,4-dimethylbenzene
CID 144980692
1-(2,5-dimethoxy-4-methylphenyl)propan-1-ol
CID 10703654
(2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol
CID 116909428
3-(5-bromo-4-methoxy-2-methylphenyl)butanal
CID 117430347
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
CID 117394385
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetaldehyde
CID 177025539
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal?
The IUPAC name of (4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal (CID 54589628) is (4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal.
What is the SMILES notation for (4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal?
The canonical SMILES for (4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal is COc1cc([C@H](C)CCC=O)c(OC)cc1C.
What is the InChIKey of (4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal?
The InChIKey is PRKBTLMOPXLBDQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(6-5-7-15)12-9-13(16-3)11(2)8-14(12)17-4/h7-10H,5-6H2,1-4H3/t10-/m1/s1.
What are the key properties of (4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal?
(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal has a molecular weight of 236.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal is sourced from PubChem (CID 54589628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).