deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol

C16H18O5 — CID 157082328

IUPACdeuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol
SMILESCOc1cc(C=O)ccc1OCC=O.Oc1ccccc1.[H][2H]
InChIInChI=1S/C10H10O4.C6H6O.H2/c1-13-10-6-8(7-12)2-3-9(10)14-5-4-11;7-6-4-2-1-3-5-6;/h2-4,6-7H,5H2,1H3;1-5,7H;1H/i;;1+1
InChIKeyADRRMQTXGCUFCV-FCHARDOESA-N
MW291.32 g/mol
LogP2.72
Rot. Bonds5

About deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol

deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol (PubChem CID 157082328) has the molecular formula C16H18O5 and a molecular weight of 291.32 g/mol. Its IUPAC name is deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol.

Molecular Properties

Compound Namedeuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol
PubChem CID157082328
Molecular FormulaC16H18O5
Molecular Weight291.32 g/mol
Exact Mass291.12
IUPAC Namedeuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol
SMILESCOc1cc(C=O)ccc1OCC=O.Oc1ccccc1.[H][2H]
InChIInChI=1S/C10H10O4.C6H6O.H2/c1-13-10-6-8(7-12)2-3-9(10)14-5-4-11;7-6-4-2-1-3-5-6;/h2-4,6-7H,5H2,1H3;1-5,7H;1H/i;;1+1
InChIKeyADRRMQTXGCUFCV-FCHARDOESA-N
XLogP2.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
4-benzylperoxy-3-methoxybenzaldehyde
CID 126613899
4-phenylmethoxy-3-(tritiomethoxy)benzaldehyde
CID 10562246
2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate
CID 2292072

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol?
The IUPAC name of deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol (CID 157082328) is deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol.
What is the SMILES notation for deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol?
The canonical SMILES for deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol is COc1cc(C=O)ccc1OCC=O.Oc1ccccc1.[H][2H].
What is the InChIKey of deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol?
The InChIKey is ADRRMQTXGCUFCV-FCHARDOESA-N. The full InChI is InChI=1S/C10H10O4.C6H6O.H2/c1-13-10-6-8(7-12)2-3-9(10)14-5-4-11;7-6-4-2-1-3-5-6;/h2-4,6-7H,5H2,1H3;1-5,7H;1H/i;;1+1.
What are the key properties of deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol?
deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol has a molecular weight of 291.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;3-methoxy-4-(2-oxoethoxy)benzaldehyde;phenol is sourced from PubChem (CID 157082328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).