2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde

C19H24O4 — CID 135086074

IUPAC2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde
SMILESCC1(C)OCC(CC#CCOCc2ccccc2)(CC=O)CO1
InChIInChI=1S/C19H24O4/c1-18(2)22-15-19(11-12-20,16-23-18)10-6-7-13-21-14-17-8-4-3-5-9-17/h3-5,8-9,12H,10-11,13-16H2,1-2H3
InChIKeyCCINVXPAOYJOJG-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.95
Rot. Bonds6

About 2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde

2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde (PubChem CID 135086074) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde
PubChem CID135086074
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde
SMILESCC1(C)OCC(CC#CCOCc2ccccc2)(CC=O)CO1
InChIInChI=1S/C19H24O4/c1-18(2)22-15-19(11-12-20,16-23-18)10-6-7-13-21-14-17-8-4-3-5-9-17/h3-5,8-9,12H,10-11,13-16H2,1-2H3
InChIKeyCCINVXPAOYJOJG-UHFFFAOYSA-N
XLogP2.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.95
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
1-(5-but-2-ynyl-2,2-dimethyl-1,3-dioxan-5-yl)-3-phenylmethoxypenta-3,4-dien-2-ol
CID 135064602
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
carbon monoxide;cobalt;7-methoxyhepta-2,5-diynoxymethylbenzene
CID 11251355
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
2-(4-phenylmethoxybut-2-ynyl)thiirane
CID 10443388
(2R,5R)-2-(phenylmethoxymethyl)-5-(5-phenylmethoxypent-3-ynyl)oxolane
CID 11810625
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
CID 44557551
3-(benzenesulfonyl)prop-2-ynoxymethylbenzene
CID 10902209

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde?
The IUPAC name of 2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde (CID 135086074) is 2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde?
The canonical SMILES for 2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde is CC1(C)OCC(CC#CCOCc2ccccc2)(CC=O)CO1.
What is the InChIKey of 2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde?
The InChIKey is CCINVXPAOYJOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-18(2)22-15-19(11-12-20,16-23-18)10-6-7-13-21-14-17-8-4-3-5-9-17/h3-5,8-9,12H,10-11,13-16H2,1-2H3.
What are the key properties of 2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde?
2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde has a molecular weight of 316.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-5-(4-phenylmethoxybut-2-ynyl)-1,3-dioxan-5-yl]acetaldehyde is sourced from PubChem (CID 135086074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).