5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde

C14H18O4 — CID 174752217

IUPAC5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde
SMILESO=CC1OCC(CCOCc2ccccc2)CO1
InChIInChI=1S/C14H18O4/c15-8-14-17-10-13(11-18-14)6-7-16-9-12-4-2-1-3-5-12/h1-5,8,13-14H,6-7,9-11H2
InChIKeyMKPGUGAIFVICFL-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.78
Rot. Bonds6

About 5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde

5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde (PubChem CID 174752217) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde
PubChem CID174752217
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde
SMILESO=CC1OCC(CCOCc2ccccc2)CO1
InChIInChI=1S/C14H18O4/c15-8-14-17-10-13(11-18-14)6-7-16-9-12-4-2-1-3-5-12/h1-5,8,13-14H,6-7,9-11H2
InChIKeyMKPGUGAIFVICFL-UHFFFAOYSA-N
XLogP1.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde
CID 135039485
2-(3-phenylmethoxypropoxy)acetaldehyde
CID 135080827
2-(cyclopropylmethoxy)ethoxymethylbenzene
CID 54083813
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 154697506
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481806
(3R,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481651
(2S,3S,4R,5S)-5-deuterio-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 10788908
(2R,3S,4R,5S)-5-deuterio-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 10598895

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde?
The IUPAC name of 5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde (CID 174752217) is 5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde.
What is the SMILES notation for 5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde?
The canonical SMILES for 5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde is O=CC1OCC(CCOCc2ccccc2)CO1.
What is the InChIKey of 5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde?
The InChIKey is MKPGUGAIFVICFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c15-8-14-17-10-13(11-18-14)6-7-16-9-12-4-2-1-3-5-12/h1-5,8,13-14H,6-7,9-11H2.
What are the key properties of 5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde?
5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde has a molecular weight of 250.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde is sourced from PubChem (CID 174752217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).