5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione

C19H24O4 — CID 3008272

IUPAC5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
SMILESCC(C)C1=C(Cc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C19H24O4/c1-13(2)19-15(10-14-6-4-3-5-7-14)16(12-23-9-8-20)17(21)11-18(19)22/h3-7,13,16,20H,8-12H2,1-2H3
InChIKeyMICOMRDITYPTLK-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.35
Rot. Bonds7

About 5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione

5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione (PubChem CID 3008272) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
PubChem CID3008272
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione
SMILESCC(C)C1=C(Cc2ccccc2)C(COCCO)C(=O)CC1=O
InChIInChI=1S/C19H24O4/c1-13(2)19-15(10-14-6-4-3-5-7-14)16(12-23-9-8-20)17(21)11-18(19)22/h3-7,13,16,20H,8-12H2,1-2H3
InChIKeyMICOMRDITYPTLK-UHFFFAOYSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione (CID 3008272) is 5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione is CC(C)C1=C(Cc2ccccc2)C(COCCO)C(=O)CC1=O.
What is the InChIKey of 5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
The InChIKey is MICOMRDITYPTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-13(2)19-15(10-14-6-4-3-5-7-14)16(12-23-9-8-20)17(21)11-18(19)22/h3-7,13,16,20H,8-12H2,1-2H3.
What are the key properties of 5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione?
5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione has a molecular weight of 316.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-(2-hydroxyethoxymethyl)-4-propan-2-ylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3008272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).