(4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal

C14H20O3 — CID 10847418

IUPAC(4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal
SMILESCOc1c(C)ccc([C@@H](C)CCC=O)c1OC
InChIInChI=1S/C14H20O3/c1-10(6-5-9-15)12-8-7-11(2)13(16-3)14(12)17-4/h7-10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeySYMWDXNYRFTYNF-JTQLQIEISA-N
MW236.31 g/mol
LogP3.09
Rot. Bonds6

About (4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal

(4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal (PubChem CID 10847418) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal.

Molecular Properties

Compound Name(4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal
PubChem CID10847418
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal
SMILESCOc1c(C)ccc([C@@H](C)CCC=O)c1OC
InChIInChI=1S/C14H20O3/c1-10(6-5-9-15)12-8-7-11(2)13(16-3)14(12)17-4/h7-10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeySYMWDXNYRFTYNF-JTQLQIEISA-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

(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal
CID 54589628
4-(2-methylphenyl)pentanal
CID 88619188
3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
(4S)-4-naphthalen-1-ylpentanal
CID 10774914
3-(2-methoxy-3,4-dimethylphenyl)-N-methylbutan-1-amine
CID 103434677
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine
CID 117328027
ethyl (E,4R)-4-(2,3-dimethoxy-4-methylphenyl)pent-2-enoate
CID 10912844
2-(3-methoxy-2,4-dimethylphenyl)propan-1-ol
CID 117284773
3-(2,3-dimethoxy-6-methylphenyl)propanal
CID 117297640
methyl 2-(2,3-dimethoxy-4-methylphenyl)-2-hydroxyacetate
CID 117353034
2-(3-methoxy-4-methyl-2-propan-2-ylphenyl)propan-1-amine
CID 117317005

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal?
The IUPAC name of (4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal (CID 10847418) is (4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal.
What is the SMILES notation for (4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal?
The canonical SMILES for (4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal is COc1c(C)ccc([C@@H](C)CCC=O)c1OC.
What is the InChIKey of (4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal?
The InChIKey is SYMWDXNYRFTYNF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20O3/c1-10(6-5-9-15)12-8-7-11(2)13(16-3)14(12)17-4/h7-10H,5-6H2,1-4H3/t10-/m0/s1.
What are the key properties of (4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal?
(4S)-4-(2,3-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 (4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal is sourced from PubChem (CID 10847418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).