5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde

C16H22O4 — CID 174828256

IUPAC5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde
SMILESCCCCCOc1ccc(C2COC(C=O)OC2)cc1
InChIInChI=1S/C16H22O4/c1-2-3-4-9-18-15-7-5-13(6-8-15)14-11-19-16(10-17)20-12-14/h5-8,10,14,16H,2-4,9,11-12H2,1H3
InChIKeyOXFQVHRSNCELJN-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.91
Rot. Bonds7

About 5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde

5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde (PubChem CID 174828256) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde
PubChem CID174828256
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde
SMILESCCCCCOc1ccc(C2COC(C=O)OC2)cc1
InChIInChI=1S/C16H22O4/c1-2-3-4-9-18-15-7-5-13(6-8-15)14-11-19-16(10-17)20-12-14/h5-8,10,14,16H,2-4,9,11-12H2,1H3
InChIKeyOXFQVHRSNCELJN-UHFFFAOYSA-N
XLogP2.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.91
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-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172830179
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1,4-dipentoxybenzene
CID 18314717
(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
CID 18598205
4-(4-octoxyphenyl)piperidine
CID 90176821
5-[4-(6-methoxyhexoxy)phenyl]-2-(6-methoxyhexyl)-1,3-dioxane
CID 145217149
2-[(4-pentoxyphenyl)methyl]oxirane
CID 173250908
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-decoxybenzonitrile
CID 19021371
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139

Frequently Asked Questions

What is the IUPAC name of 5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde?
The IUPAC name of 5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde (CID 174828256) is 5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde.
What is the SMILES notation for 5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde?
The canonical SMILES for 5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde is CCCCCOc1ccc(C2COC(C=O)OC2)cc1.
What is the InChIKey of 5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde?
The InChIKey is OXFQVHRSNCELJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-3-4-9-18-15-7-5-13(6-8-15)14-11-19-16(10-17)20-12-14/h5-8,10,14,16H,2-4,9,11-12H2,1H3.
What are the key properties of 5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde?
5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde has a molecular weight of 278.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde is sourced from PubChem (CID 174828256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).