6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal

C18H22O3 — CID 155929658

IUPAC6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal
SMILESCC(C)(C=O)CCC#Cc1ccccc1C1OCCCO1
InChIInChI=1S/C18H22O3/c1-18(2,14-19)11-6-5-9-15-8-3-4-10-16(15)17-20-12-7-13-21-17/h3-4,8,10,14,17H,6-7,11-13H2,1-2H3
InChIKeyRNDUZXXHPHKYIT-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.48
Rot. Bonds4

About 6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal

6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal (PubChem CID 155929658) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal.

Molecular Properties

Compound Name6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal
PubChem CID155929658
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal
SMILESCC(C)(C=O)CCC#Cc1ccccc1C1OCCCO1
InChIInChI=1S/C18H22O3/c1-18(2,14-19)11-6-5-9-15-8-3-4-10-16(15)17-20-12-7-13-21-17/h3-4,8,10,14,17H,6-7,11-13H2,1-2H3
InChIKeyRNDUZXXHPHKYIT-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile
CID 170475516
2-(2-pent-1-ynylphenyl)-4,7-dihydro-1,3-dioxepine
CID 86040760
4-(2-cyclobutylphenyl)but-3-yn-1-amine
CID 114605003
3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde
CID 91416344
5-[2-(1,3-dioxan-2-yl)phenoxy]-2-methylpent-3-yn-2-ol;ethane
CID 142462787
4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one
CID 58026121
2-[2-[5-[2,4,5-tris[5-[2-(1,3-dioxan-2-yl)phenyl]pentyl]phenyl]pentyl]phenyl]-1,3-dioxane
CID 10931105
2-[2-(2-ethylphenyl)ethynyl]oxolane
CID 102141444
[2-(1,3-dioxan-2-yl)phenyl]-methyl-diphenylphosphanium
CID 88507724
4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol
CID 54923275
tert-butyl-dimethyl-[2-[2-[2-[5-(oxan-2-yl)pent-1-ynyl]phenyl]ethynyl]phenoxy]silane
CID 101216418
ethyl 2-[2-(1,3-dioxan-2-yl)phenoxy]acetate
CID 137346136

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal?
The IUPAC name of 6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal (CID 155929658) is 6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal.
What is the SMILES notation for 6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal?
The canonical SMILES for 6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal is CC(C)(C=O)CCC#Cc1ccccc1C1OCCCO1.
What is the InChIKey of 6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal?
The InChIKey is RNDUZXXHPHKYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-18(2,14-19)11-6-5-9-15-8-3-4-10-16(15)17-20-12-7-13-21-17/h3-4,8,10,14,17H,6-7,11-13H2,1-2H3.
What are the key properties of 6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal?
6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal has a molecular weight of 286.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-dioxan-2-yl)phenyl]-2,2-dimethylhex-5-ynal is sourced from PubChem (CID 155929658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).