1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione

C16H22O5 — CID 139666594

IUPAC1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione
SMILESCOc1cc(C(=O)CC(=O)C(C)(C)C)ccc1OCCO
InChIInChI=1S/C16H22O5/c1-16(2,3)15(19)10-12(18)11-5-6-13(21-8-7-17)14(9-11)20-4/h5-6,9,17H,7-8,10H2,1-4H3
InChIKeyBGVUQPUMRBBPFU-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.25
Rot. Bonds7

About 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione

1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione (PubChem CID 139666594) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione
PubChem CID139666594
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione
SMILESCOc1cc(C(=O)CC(=O)C(C)(C)C)ccc1OCCO
InChIInChI=1S/C16H22O5/c1-16(2,3)15(19)10-12(18)11-5-6-13(21-8-7-17)14(9-11)20-4/h5-6,9,17H,7-8,10H2,1-4H3
InChIKeyBGVUQPUMRBBPFU-UHFFFAOYSA-N
XLogP2.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione?
The IUPAC name of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione (CID 139666594) is 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione.
What is the SMILES notation for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione?
The canonical SMILES for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione is COc1cc(C(=O)CC(=O)C(C)(C)C)ccc1OCCO.
What is the InChIKey of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione?
The InChIKey is BGVUQPUMRBBPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-16(2,3)15(19)10-12(18)11-5-6-13(21-8-7-17)14(9-11)20-4/h5-6,9,17H,7-8,10H2,1-4H3.
What are the key properties of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione?
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione has a molecular weight of 294.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4,4-dimethylpentane-1,3-dione is sourced from PubChem (CID 139666594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).