2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde

C18H24O4 — CID 54005528

IUPAC2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde
SMILESCC(=O)C1=C(C=O)CC(C2=C(C)C(C)OC(C)C2C)CC1=O
InChIInChI=1S/C18H24O4/c1-9-12(4)22-13(5)10(2)17(9)14-6-15(8-19)18(11(3)20)16(21)7-14/h8-9,12-14H,6-7H2,1-5H3
InChIKeyNZRDFQFWCKOLAT-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.81
Rot. Bonds3

About 2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde

2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde (PubChem CID 54005528) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde
PubChem CID54005528
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde
SMILESCC(=O)C1=C(C=O)CC(C2=C(C)C(C)OC(C)C2C)CC1=O
InChIInChI=1S/C18H24O4/c1-9-12(4)22-13(5)10(2)17(9)14-6-15(8-19)18(11(3)20)16(21)7-14/h8-9,12-14H,6-7H2,1-5H3
InChIKeyNZRDFQFWCKOLAT-UHFFFAOYSA-N
XLogP2.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde?
The IUPAC name of 2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde (CID 54005528) is 2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde?
The canonical SMILES for 2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde is CC(=O)C1=C(C=O)CC(C2=C(C)C(C)OC(C)C2C)CC1=O.
What is the InChIKey of 2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde?
The InChIKey is NZRDFQFWCKOLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-9-12(4)22-13(5)10(2)17(9)14-6-15(8-19)18(11(3)20)16(21)7-14/h8-9,12-14H,6-7H2,1-5H3.
What are the key properties of 2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde?
2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde has a molecular weight of 304.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-oxo-5-(2,3,5,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 54005528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).