methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde

C8H14O3 — CID 163277889

IUPACmethanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde
SMILESCC12CC(C=O)(CO1)C2.CO
InChIInChI=1S/C7H10O2.CH4O/c1-6-2-7(3-6,4-8)5-9-6;1-2/h4H,2-3,5H2,1H3;2H,1H3
InChIKeyAREMNQAOAPSJDV-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.36
Rot. Bonds1

About methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde

methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde (PubChem CID 163277889) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde.

Molecular Properties

Compound Namemethanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde
PubChem CID163277889
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde
SMILESCC12CC(C=O)(CO1)C2.CO
InChIInChI=1S/C7H10O2.CH4O/c1-6-2-7(3-6,4-8)5-9-6;1-2/h4H,2-3,5H2,1H3;2H,1H3
InChIKeyAREMNQAOAPSJDV-UHFFFAOYSA-N
XLogP0.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.1]heptane-1,4-dicarbaldehyde;methanol;methoxymethane
CID 144892005
2,2-dimethyloxirane;methanol
CID 161373463
2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone
CID 154655879
(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)carbamoylazanium
CID 163902878
N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)butanamide
CID 178163746
2-oxabicyclo[2.1.1]hexane-4-carbaldehyde
CID 138111923
1-methyl-4-propan-2-yl-2-oxabicyclo[2.1.1]hexane
CID 134166265
N,1-dimethyl-2-oxabicyclo[2.1.1]hexan-4-amine
CID 152983655
3-methyloxetane-3-carbaldehyde
CID 18962468
2,2-dimethyl-1,3-dioxolane;formic acid
CID 142542540
(4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde
CID 57208460
2-(2-methyloxiran-2-yl)acetaldehyde
CID 14691612

Frequently Asked Questions

What is the IUPAC name of methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde?
The IUPAC name of methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde (CID 163277889) is methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde.
What is the SMILES notation for methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde?
The canonical SMILES for methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde is CC12CC(C=O)(CO1)C2.CO.
What is the InChIKey of methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde?
The InChIKey is AREMNQAOAPSJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.CH4O/c1-6-2-7(3-6,4-8)5-9-6;1-2/h4H,2-3,5H2,1H3;2H,1H3.
What are the key properties of methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde?
methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde has a molecular weight of 158.20 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde is sourced from PubChem (CID 163277889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).