(2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal

C17H22O3 — CID 135048397

IUPAC(2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal
SMILESC=C/C=C\[C@H](C)[C@H](Oc1ccc(OC)cc1)[C@@H](C)C=O
InChIInChI=1S/C17H22O3/c1-5-6-7-13(2)17(14(3)12-18)20-16-10-8-15(19-4)9-11-16/h5-14,17H,1H2,2-4H3/b7-6-/t13-,14-,17-/m0/s1
InChIKeyLPMZGRYSIUKBQJ-KVRUJTASSA-N
MW274.36 g/mol
LogP3.66
Rot. Bonds8

About (2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal

(2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal (PubChem CID 135048397) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal.

Molecular Properties

Compound Name(2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal
PubChem CID135048397
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal
SMILESC=C/C=C\[C@H](C)[C@H](Oc1ccc(OC)cc1)[C@@H](C)C=O
InChIInChI=1S/C17H22O3/c1-5-6-7-13(2)17(14(3)12-18)20-16-10-8-15(19-4)9-11-16/h5-14,17H,1H2,2-4H3/b7-6-/t13-,14-,17-/m0/s1
InChIKeyLPMZGRYSIUKBQJ-KVRUJTASSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal
CID 91499523
(2R)-2-(4-methoxyphenoxy)propanal
CID 53381044
1-methoxy-4-[[(2S)-2-methylhexa-3,5-dienoxy]methyl]benzene
CID 91404007
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
(E,4S,5S)-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylhept-2-enal
CID 11346435
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
(2S)-2-(4-methoxyphenyl)propanal
CID 11137473
1-[ethenyl-(4-methoxyphenoxy)phosphoryl]oxy-4-methoxybenzene
CID 14641380
(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one
CID 132529754
(2S,3R,4R,5R,6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 59891908
(2S,3R,4S)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3-triethylsilyloxypentanal
CID 11176467
3-(3-methoxyphenyl)-2-methylpent-4-enal
CID 174715071

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal?
The IUPAC name of (2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal (CID 135048397) is (2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal.
What is the SMILES notation for (2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal?
The canonical SMILES for (2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal is C=C/C=C\[C@H](C)[C@H](Oc1ccc(OC)cc1)[C@@H](C)C=O.
What is the InChIKey of (2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal?
The InChIKey is LPMZGRYSIUKBQJ-KVRUJTASSA-N. The full InChI is InChI=1S/C17H22O3/c1-5-6-7-13(2)17(14(3)12-18)20-16-10-8-15(19-4)9-11-16/h5-14,17H,1H2,2-4H3/b7-6-/t13-,14-,17-/m0/s1.
What are the key properties of (2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal?
(2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal has a molecular weight of 274.36 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal is sourced from PubChem (CID 135048397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).