4-(3-methylphenyl)oxane-2-carbaldehyde

C13H16O2 — CID 175373869

IUPAC4-(3-methylphenyl)oxane-2-carbaldehyde
SMILESCc1cccc(C2CCOC(C=O)C2)c1
InChIInChI=1S/C13H16O2/c1-10-3-2-4-11(7-10)12-5-6-15-13(8-12)9-14/h2-4,7,9,12-13H,5-6,8H2,1H3
InChIKeyPJMWWUAQXDGZJI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.46
Rot. Bonds2

About 4-(3-methylphenyl)oxane-2-carbaldehyde

4-(3-methylphenyl)oxane-2-carbaldehyde (PubChem CID 175373869) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(3-methylphenyl)oxane-2-carbaldehyde.

Molecular Properties

Compound Name4-(3-methylphenyl)oxane-2-carbaldehyde
PubChem CID175373869
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4-(3-methylphenyl)oxane-2-carbaldehyde
SMILESCc1cccc(C2CCOC(C=O)C2)c1
InChIInChI=1S/C13H16O2/c1-10-3-2-4-11(7-10)12-5-6-15-13(8-12)9-14/h2-4,7,9,12-13H,5-6,8H2,1H3
InChIKeyPJMWWUAQXDGZJI-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.46
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-(4-methylphenyl)oxane-2-carbaldehyde
CID 175388457
trans-(1R,3R)-3-(3-methylphenyl)cyclopentane-1-carboxylic acid
CID 95438610
1-bromo-3-(3-methylphenyl)cycloheptane
CID 64509415
1-chloro-3-(3-methylphenyl)cycloheptane
CID 64506624
1-methyl-3-(4-methylsulfonylcyclohexyl)benzene
CID 142555015
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]cyclopentyl]benzene
CID 163917295
8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 90754912
N-(dicyclopropylmethyl)-3-(3-methylphenyl)cyclobutan-1-amine
CID 43634382
1-tert-butyl-4-(3-methylphenyl)piperidine
CID 158482737
N-[3-(3-methylphenyl)cyclobutyl]cyclopentanamine
CID 43632705
N-[2-(3-methylphenyl)cyclopropyl]formamide
CID 154132778
(2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane
CID 122222452

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)oxane-2-carbaldehyde?
The IUPAC name of 4-(3-methylphenyl)oxane-2-carbaldehyde (CID 175373869) is 4-(3-methylphenyl)oxane-2-carbaldehyde.
What is the SMILES notation for 4-(3-methylphenyl)oxane-2-carbaldehyde?
The canonical SMILES for 4-(3-methylphenyl)oxane-2-carbaldehyde is Cc1cccc(C2CCOC(C=O)C2)c1.
What is the InChIKey of 4-(3-methylphenyl)oxane-2-carbaldehyde?
The InChIKey is PJMWWUAQXDGZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10-3-2-4-11(7-10)12-5-6-15-13(8-12)9-14/h2-4,7,9,12-13H,5-6,8H2,1H3.
What are the key properties of 4-(3-methylphenyl)oxane-2-carbaldehyde?
4-(3-methylphenyl)oxane-2-carbaldehyde has a molecular weight of 204.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)oxane-2-carbaldehyde is sourced from PubChem (CID 175373869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).