2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde

C16H22O4 — CID 116521952

IUPAC2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cccc(C=O)c1OCC1CCC(C)(C)O1
InChIInChI=1S/C16H22O4/c1-4-18-14-7-5-6-12(10-17)15(14)19-11-13-8-9-16(2,3)20-13/h5-7,10,13H,4,8-9,11H2,1-3H3
InChIKeyAXJPGZYUOUFMII-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.23
Rot. Bonds6

About 2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde

2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde (PubChem CID 116521952) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde.

Molecular Properties

Compound Name2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde
PubChem CID116521952
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cccc(C=O)c1OCC1CCC(C)(C)O1
InChIInChI=1S/C16H22O4/c1-4-18-14-7-5-6-12(10-17)15(14)19-11-13-8-9-16(2,3)20-13/h5-7,10,13H,4,8-9,11H2,1-3H3
InChIKeyAXJPGZYUOUFMII-UHFFFAOYSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-(naphthalen-1-yloxymethyl)oxolane
CID 116524402
3-ethoxy-2-[(4-ethylmorpholin-2-yl)methoxy]benzaldehyde
CID 79175397
3-[(5,5-dimethyloxolan-2-yl)methoxy]benzaldehyde
CID 116521944
3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65161228
2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzoic acid
CID 116520653
3-ethoxy-2-(3-ethoxypropoxy)benzaldehyde
CID 65175736
2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde
CID 43366499
(5S)-2,2-dimethyl-5-(phenoxymethyl)oxolane
CID 141293396
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-ethoxyaniline
CID 116521071
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
CID 116521824
2-(cyclohexylmethoxy)-3-methoxybenzaldehyde
CID 43471351
[2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-trifluoroboranuide
CID 116522447

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde?
The IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde (CID 116521952) is 2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde.
What is the SMILES notation for 2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde?
The canonical SMILES for 2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde is CCOc1cccc(C=O)c1OCC1CCC(C)(C)O1.
What is the InChIKey of 2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde?
The InChIKey is AXJPGZYUOUFMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-18-14-7-5-6-12(10-17)15(14)19-11-13-8-9-16(2,3)20-13/h5-7,10,13H,4,8-9,11H2,1-3H3.
What are the key properties of 2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde?
2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde has a molecular weight of 278.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzaldehyde is sourced from PubChem (CID 116521952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).