3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione

C19H30O4 — CID 11163066

IUPAC3-(4-tert-butylcyclohexanecarbonyl)-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/h11-15H,6-10H2,1-5H3
InChIKeyYCGNMPVFPJCJAG-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.56
Rot. Bonds4

About 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione

3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione (PubChem CID 11163066) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione
PubChem CID11163066
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name3-(4-tert-butylcyclohexanecarbonyl)-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/h11-15H,6-10H2,1-5H3
InChIKeyYCGNMPVFPJCJAG-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946
(4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one
CID 100987513
3-(6-Ethoxycarbonylhexyl)tetrahydrofuran-2,4-dione
CID 11391207
Dihydro-5-(3-pentyl)-4,4-dimethyl-2,3-furanedione
CID 13420858
Dihydro-5-(2-pentyl)-4,4-dimethyl-2,3-furanedione
CID 13420859
Dihydro-5-(2-pentyl)-4-methyl-4-propyl-2,3-furanedione
CID 13420860
5-(Butan-2-yl)-4-ethyl-4-methyloxolane-2,3-dione
CID 13420863
Diethyl (2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate
CID 45382049
diethyl 2-[(1R)-2-cyclohexyl-1-ethoxy-2-oxoethyl]propanedioate
CID 146165239
Cyclohexane-1-carboxylic acid, 3-[3-(2-furyl)-1-oxopropyl]-6,6-dimethyl-2,4-dioxo-, methyl ester
CID 551182
1-Methyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione
CID 10750868
(5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one
CID 10847637

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione (CID 11163066) is 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(4-tert-butylcyclohexanecarbonyl)-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-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The InChIKey is YCGNMPVFPJCJAG-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/h11-15H,6-10H2,1-5H3.
What are the key properties of 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione?
3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione has a molecular weight of 322.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11163066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).