3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione

C19H30O4 — CID 69135189

IUPAC3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(=C(O)C2CCC(C(C)(C)C)CC2)C1=O
InChIInChI=1S/C19H30O4/c1-11(2)10-14-17(21)15(18(22)23-14)16(20)12-6-8-13(9-7-12)19(3,4)5/h11-14,20H,6-10H2,1-5H3
InChIKeyCJJYQKAGWOOMBK-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.19
Rot. Bonds3

About 3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione

3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione (PubChem CID 69135189) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione
PubChem CID69135189
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(=C(O)C2CCC(C(C)(C)C)CC2)C1=O
InChIInChI=1S/C19H30O4/c1-11(2)10-14-17(21)15(18(22)23-14)16(20)12-6-8-13(9-7-12)19(3,4)5/h11-14,20H,6-10H2,1-5H3
InChIKeyCJJYQKAGWOOMBK-UHFFFAOYSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione (CID 69135189) is 3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione is CC(C)CC1OC(=O)C(=C(O)C2CCC(C(C)(C)C)CC2)C1=O.
What is the InChIKey of 3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
The InChIKey is CJJYQKAGWOOMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-11(2)10-14-17(21)15(18(22)23-14)16(20)12-6-8-13(9-7-12)19(3,4)5/h11-14,20H,6-10H2,1-5H3.
What are the key properties of 3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione has a molecular weight of 322.45 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylcyclohexyl)-hydroxymethylidene]-5-(2-methylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 69135189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).