2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal

C18H22O3 — CID 174293318

IUPAC2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal
SMILESO=CC(COCC1=CC=CCC1)COCc1ccccc1
InChIInChI=1S/C18H22O3/c19-11-18(14-20-12-16-7-3-1-4-8-16)15-21-13-17-9-5-2-6-10-17/h1-5,7-9,11,18H,6,10,12-15H2
InChIKeyQGUXGCQQVNLVJH-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.31
Rot. Bonds9

About 2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal

2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal (PubChem CID 174293318) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal
PubChem CID174293318
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal
SMILESO=CC(COCC1=CC=CCC1)COCc1ccccc1
InChIInChI=1S/C18H22O3/c19-11-18(14-20-12-16-7-3-1-4-8-16)15-21-13-17-9-5-2-6-10-17/h1-5,7-9,11,18H,6,10,12-15H2
InChIKeyQGUXGCQQVNLVJH-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.31
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

4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylmethoxypropanal
CID 11201317
1-(chloromethoxymethyl)cyclohexa-1,3-diene
CID 90055907
(2S)-2-(dibenzylamino)-3-phenylmethoxypropanal
CID 11783340
carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron
CID 134899552
(3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 70964490
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
benzyl cyclohexa-1,3-diene-1-carboxylate
CID 53440373
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal (CID 174293318) is 2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal is O=CC(COCC1=CC=CCC1)COCc1ccccc1.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal?
The InChIKey is QGUXGCQQVNLVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c19-11-18(14-20-12-16-7-3-1-4-8-16)15-21-13-17-9-5-2-6-10-17/h1-5,7-9,11,18H,6,10,12-15H2.
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal?
2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal has a molecular weight of 286.37 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal is sourced from PubChem (CID 174293318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).