(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal

C15H22O3 — CID 11118487

IUPAC(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
SMILESCOc1ccc(CO[C@@H](C(C)C)[C@H](C)C=O)cc1
InChIInChI=1S/C15H22O3/c1-11(2)15(12(3)9-16)18-10-13-5-7-14(17-4)8-6-13/h5-9,11-12,15H,10H2,1-4H3/t12-,15+/m1/s1
InChIKeyFVCUTAVIMQHQSJ-DOMZBBRYSA-N
MW250.34 g/mol
LogP3.07
Rot. Bonds7

About (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal

(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal (PubChem CID 11118487) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal.

Molecular Properties

Compound Name(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
PubChem CID11118487
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
SMILESCOc1ccc(CO[C@@H](C(C)C)[C@H](C)C=O)cc1
InChIInChI=1S/C15H22O3/c1-11(2)15(12(3)9-16)18-10-13-5-7-14(17-4)8-6-13/h5-9,11-12,15H,10H2,1-4H3/t12-,15+/m1/s1
InChIKeyFVCUTAVIMQHQSJ-DOMZBBRYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.07
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

(E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal
CID 11346435
(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal
CID 91499523
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
(2S,3R,4S)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3-triethylsilyloxypentanal
CID 11176467
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
(2R)-2-[(1R,2R)-1-methoxy-2-[(4-methoxyphenyl)methoxy]-3-methylbutyl]oxirane
CID 11097940
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene
CID 101441058

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
The IUPAC name of (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal (CID 11118487) is (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal.
What is the SMILES notation for (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
The canonical SMILES for (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal is COc1ccc(CO[C@@H](C(C)C)[C@H](C)C=O)cc1.
What is the InChIKey of (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
The InChIKey is FVCUTAVIMQHQSJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)15(12(3)9-16)18-10-13-5-7-14(17-4)8-6-13/h5-9,11-12,15H,10H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal has a molecular weight of 250.34 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal is sourced from PubChem (CID 11118487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).