(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal

C18H26O3 — CID 123472204

IUPAC(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal
SMILESCCC=CC(CCOCc1ccc(OC)cc1)[C@H](C)C=O
InChIInChI=1S/C18H26O3/c1-4-5-6-17(15(2)13-19)11-12-21-14-16-7-9-18(20-3)10-8-16/h5-10,13,15,17H,4,11-12,14H2,1-3H3/t15-,17?/m1/s1
InChIKeyZZOFSCCFVIWPMH-LDCVWXEPSA-N
MW290.40 g/mol
LogP4.02
Rot. Bonds10

About (2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal

(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal (PubChem CID 123472204) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal.

Molecular Properties

Compound Name(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal
PubChem CID123472204
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal
SMILESCCC=CC(CCOCc1ccc(OC)cc1)[C@H](C)C=O
InChIInChI=1S/C18H26O3/c1-4-5-6-17(15(2)13-19)11-12-21-14-16-7-9-18(20-3)10-8-16/h5-10,13,15,17H,4,11-12,14H2,1-3H3/t15-,17?/m1/s1
InChIKeyZZOFSCCFVIWPMH-LDCVWXEPSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
1-(3-isocyanobutoxymethyl)-4-methoxybenzene
CID 86075538
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
(2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal
CID 53359239
1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene
CID 134960594
(Z)-5-[(4-methoxyphenyl)methoxy]-4-methylpent-2-enal
CID 10657341
(2S,3R,4S)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3-triethylsilyloxypentanal
CID 11176467
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
[(E,4R)-4-methyloct-5-enoxy]methylbenzene
CID 102424556

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal?
The IUPAC name of (2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal (CID 123472204) is (2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal.
What is the SMILES notation for (2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal?
The canonical SMILES for (2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal is CCC=CC(CCOCc1ccc(OC)cc1)[C@H](C)C=O.
What is the InChIKey of (2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal?
The InChIKey is ZZOFSCCFVIWPMH-LDCVWXEPSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-5-6-17(15(2)13-19)11-12-21-14-16-7-9-18(20-3)10-8-16/h5-10,13,15,17H,4,11-12,14H2,1-3H3/t15-,17?/m1/s1.
What are the key properties of (2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal?
(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal has a molecular weight of 290.40 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal is sourced from PubChem (CID 123472204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).