(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal

C18H24O3 — CID 91499523

IUPAC(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal
SMILESC=CC=CC(C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)C=O
InChIInChI=1S/C18H24O3/c1-5-6-7-14(2)18(15(3)12-19)21-13-16-8-10-17(20-4)11-9-16/h5-12,14-15,18H,1,13H2,2-4H3/t14?,15-,18-/m0/s1
InChIKeyPQYUSKKNWCTUGS-UFFKYAFASA-N
MW288.39 g/mol
LogP3.79
Rot. Bonds9

About (2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal

(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal (PubChem CID 91499523) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal.

Molecular Properties

Compound Name(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal
PubChem CID91499523
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal
SMILESC=CC=CC(C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)C=O
InChIInChI=1S/C18H24O3/c1-5-6-7-14(2)18(15(3)12-19)21-13-16-8-10-17(20-4)11-9-16/h5-12,14-15,18H,1,13H2,2-4H3/t14?,15-,18-/m0/s1
InChIKeyPQYUSKKNWCTUGS-UFFKYAFASA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.79
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,4S,5Z)-3-(4-methoxyphenoxy)-2,4-dimethylocta-5,7-dienal
CID 135048397
(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
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(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
1-methoxy-4-[[(2S)-2-methylhexa-3,5-dienoxy]methyl]benzene
CID 91404007
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal
CID 101049962
(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 11018005
(6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentyl]-5-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyldeca-7,9-dienamide
CID 58762099
(2S,3R,4S,8S,9R,10R,11S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 90829144
(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one
CID 102109955

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal?
The IUPAC name of (2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal (CID 91499523) is (2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal.
What is the SMILES notation for (2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal?
The canonical SMILES for (2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal is C=CC=CC(C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)C=O.
What is the InChIKey of (2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal?
The InChIKey is PQYUSKKNWCTUGS-UFFKYAFASA-N. The full InChI is InChI=1S/C18H24O3/c1-5-6-7-14(2)18(15(3)12-19)21-13-16-8-10-17(20-4)11-9-16/h5-12,14-15,18H,1,13H2,2-4H3/t14?,15-,18-/m0/s1.
What are the key properties of (2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal?
(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal has a molecular weight of 288.39 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylocta-5,7-dienal is sourced from PubChem (CID 91499523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).