5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde

C13H16O4 — CID 10466628

IUPAC5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde
SMILESCOc1ccc(C(C)C2OCCO2)cc1C=O
InChIInChI=1S/C13H16O4/c1-9(13-16-5-6-17-13)10-3-4-12(15-2)11(7-10)8-14/h3-4,7-9,13H,5-6H2,1-2H3
InChIKeyNEVNPWQRFHHURN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.98
Rot. Bonds4

About 5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde

5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde (PubChem CID 10466628) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde
PubChem CID10466628
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde
SMILESCOc1ccc(C(C)C2OCCO2)cc1C=O
InChIInChI=1S/C13H16O4/c1-9(13-16-5-6-17-13)10-3-4-12(15-2)11(7-10)8-14/h3-4,7-9,13H,5-6H2,1-2H3
InChIKeyNEVNPWQRFHHURN-UHFFFAOYSA-N
XLogP1.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.98
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

5-(1-aminoethyl)-2-methoxybenzaldehyde
CID 105438045
5-[1-(diethylamino)ethyl]-2-methoxybenzaldehyde
CID 105496652
5-benzhydryl-2-methoxybenzaldehyde
CID 134942077
4-[3-(1,3-dioxolan-2-yl)-4-methoxyphenyl]pyridine;2-methoxy-5-pyridin-4-ylbenzaldehyde
CID 158569156
2-methoxy-5-[tris(3-formyl-4-methoxyphenyl)methyl]benzaldehyde
CID 56838314
2-[bis(4-methoxyphenyl)methyl]-1,3-dioxolane
CID 4868245
2-methoxy-5-(4-methyloxan-4-yl)benzaldehyde
CID 86668197
5-(1-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298695
5-[bis(3-formyl-4-methoxyphenyl)-hydroxymethyl]-2-methoxybenzaldehyde
CID 71479368
2-methoxy-5-(methylamino)benzaldehyde
CID 91654246
S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822217
5-(1-aminocyclopropyl)-2-methoxybenzaldehyde
CID 167171033

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde?
The IUPAC name of 5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde (CID 10466628) is 5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde.
What is the SMILES notation for 5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde?
The canonical SMILES for 5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde is COc1ccc(C(C)C2OCCO2)cc1C=O.
What is the InChIKey of 5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde?
The InChIKey is NEVNPWQRFHHURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(13-16-5-6-17-13)10-3-4-12(15-2)11(7-10)8-14/h3-4,7-9,13H,5-6H2,1-2H3.
What are the key properties of 5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde?
5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde has a molecular weight of 236.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde is sourced from PubChem (CID 10466628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).