2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde

C20H26O2 — CID 87801115

IUPAC2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde
SMILESCc1ccc(COC(C=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26O2/c1-14-2-4-15(5-3-14)13-22-19(12-21)20-9-16-6-17(10-20)8-18(7-16)11-20/h2-5,12,16-19H,6-11,13H2,1H3
InChIKeyXVXSZFIUOKPNHH-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.30
Rot. Bonds5

About 2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde

2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde (PubChem CID 87801115) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde.

Molecular Properties

Compound Name2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde
PubChem CID87801115
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde
SMILESCc1ccc(COC(C=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26O2/c1-14-2-4-15(5-3-14)13-22-19(12-21)20-9-16-6-17(10-20)8-18(7-16)11-20/h2-5,12,16-19H,6-11,13H2,1H3
InChIKeyXVXSZFIUOKPNHH-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
(2S)-2-(1-adamantyl)-2-trimethylsilyloxyacetaldehyde
CID 125497007
1-(difluoromethoxymethyl)-4-methylbenzene
CID 162716622
1-(difluoromethoxymethyl)-4-methylbenzene;ethane
CID 178015082
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] adamantane-1-carboxylate
CID 7867134
3-amino-4-cyclobutyl-2-[(4-methylphenyl)methoxy]butanamide
CID 85469875
1-(1-adamantyl)-4-methylpyridin-1-ium bromide
CID 2777898
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365770
methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
CID 7079957
1-(2-phenylmethoxypropoxy)adamantane
CID 71174959
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde?
The IUPAC name of 2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde (CID 87801115) is 2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde.
What is the SMILES notation for 2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde?
The canonical SMILES for 2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde is Cc1ccc(COC(C=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde?
The InChIKey is XVXSZFIUOKPNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-14-2-4-15(5-3-14)13-22-19(12-21)20-9-16-6-17(10-20)8-18(7-16)11-20/h2-5,12,16-19H,6-11,13H2,1H3.
What are the key properties of 2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde?
2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde has a molecular weight of 298.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde is sourced from PubChem (CID 87801115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).