2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde

C17H24O5 — CID 72756651

IUPAC2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
SMILESCOc1ccc(COCC2CC(CC=O)OC(C)(C)O2)cc1
InChIInChI=1S/C17H24O5/c1-17(2)21-15(8-9-18)10-16(22-17)12-20-11-13-4-6-14(19-3)7-5-13/h4-7,9,15-16H,8,10-12H2,1-3H3
InChIKeyWNXGSNBROYIMFS-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.71
Rot. Bonds7

About 2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde

2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 72756651) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
PubChem CID72756651
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
SMILESCOc1ccc(COCC2CC(CC=O)OC(C)(C)O2)cc1
InChIInChI=1S/C17H24O5/c1-17(2)21-15(8-9-18)10-16(22-17)12-20-11-13-4-6-14(19-3)7-5-13/h4-7,9,15-16H,8,10-12H2,1-3H3
InChIKeyWNXGSNBROYIMFS-UHFFFAOYSA-N
XLogP2.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046
(2R)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydropyran-6-one
CID 139249873
cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde
CID 102072898
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde
CID 11774764
1-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methoxymethyl]-4-methoxybenzene
CID 101026264
(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane
CID 71606164
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
(3R,4S,5R)-3-ethenyl-4-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-one
CID 134352834

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
The IUPAC name of 2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde (CID 72756651) is 2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde is COc1ccc(COCC2CC(CC=O)OC(C)(C)O2)cc1.
What is the InChIKey of 2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
The InChIKey is WNXGSNBROYIMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-17(2)21-15(8-9-18)10-16(22-17)12-20-11-13-4-6-14(19-3)7-5-13/h4-7,9,15-16H,8,10-12H2,1-3H3.
What are the key properties of 2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 308.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 72756651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).