4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal

C18H24O6 — CID 164525573

IUPAC4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal
SMILESCC(C)C=O.COCCOCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C14H16O5.C4H8O/c1-16-6-7-17-8-9-18-13-10-14(15)19-12-5-3-2-4-11(12)13;1-4(2)3-5/h2-5,10H,6-9H2,1H3;3-4H,1-2H3
InChIKeyAZMUQYUJPWWSFP-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.68
Rot. Bonds8

About 4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal

4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal (PubChem CID 164525573) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal
PubChem CID164525573
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal
SMILESCC(C)C=O.COCCOCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C14H16O5.C4H8O/c1-16-6-7-17-8-9-18-13-10-14(15)19-12-5-3-2-4-11(12)13;1-4(2)3-5/h2-5,10H,6-9H2,1H3;3-4H,1-2H3
InChIKeyAZMUQYUJPWWSFP-UHFFFAOYSA-N
XLogP2.68
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
CID 167114866
4-ethoxychromen-2-one
CID 688703
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate
CID 164525341
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate
CID 102227768
N-[2-(2-oxochromen-4-yl)oxyethyl]acetamide
CID 11311185
4-[(E)-but-2-enoxy]chromen-2-one
CID 14904180
4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride
CID 158605000
N-hydroxy-6-(2-oxochromen-4-yl)oxyhexanamide
CID 169095175
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal (CID 164525573) is 4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal is CC(C)C=O.COCCOCCOc1cc(=O)oc2ccccc12.
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal?
The InChIKey is AZMUQYUJPWWSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5.C4H8O/c1-16-6-7-17-8-9-18-13-10-14(15)19-12-5-3-2-4-11(12)13;1-4(2)3-5/h2-5,10H,6-9H2,1H3;3-4H,1-2H3.
What are the key properties of 4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal?
4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal has a molecular weight of 336.38 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal is sourced from PubChem (CID 164525573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).