3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione

C18H26O4 — CID 11243704

IUPAC3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione
SMILESO=C1OC(CC2CCCCC2)C(=O)C1C(=O)C1CCCCC1
InChIInChI=1S/C18H26O4/c19-16(13-9-5-2-6-10-13)15-17(20)14(22-18(15)21)11-12-7-3-1-4-8-12/h12-15H,1-11H2
InChIKeyBZJXWHOUIQWVGH-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.22
Rot. Bonds4

About 3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione

3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione (PubChem CID 11243704) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione
PubChem CID11243704
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione
SMILESO=C1OC(CC2CCCCC2)C(=O)C1C(=O)C1CCCCC1
InChIInChI=1S/C18H26O4/c19-16(13-9-5-2-6-10-13)15-17(20)14(22-18(15)21)11-12-7-3-1-4-8-12/h12-15H,1-11H2
InChIKeyBZJXWHOUIQWVGH-UHFFFAOYSA-N
XLogP3.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.22
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
3-(Cyclohexanecarbonyl)oxolan-2-one
CID 67419752
3-(6-Ethoxycarbonylhexyl)tetrahydrofuran-2,4-dione
CID 11391207
Diethyl (2-cyclohexyl-1-ethoxy-2-oxoethyl)propanedioate
CID 45382049
diethyl 2-[(1R)-2-cyclohexyl-1-ethoxy-2-oxoethyl]propanedioate
CID 146165239
3-Hexanoyltetrahydrofuran-2,4-dione
CID 581529
3-(4-Cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11162628
3-(4-Tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11163066
5-(Cyclohexylmethyl)-3-(5-cyclohexylpentanoyl)oxolane-2,4-dione
CID 11164359
3-(4-Methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11230554
3-(3-Methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11241920
3-(2-Cyclohexylacetyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11300482

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione?
The IUPAC name of 3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione (CID 11243704) is 3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione?
The canonical SMILES for 3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione is O=C1OC(CC2CCCCC2)C(=O)C1C(=O)C1CCCCC1.
What is the InChIKey of 3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione?
The InChIKey is BZJXWHOUIQWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c19-16(13-9-5-2-6-10-13)15-17(20)14(22-18(15)21)11-12-7-3-1-4-8-12/h12-15H,1-11H2.
What are the key properties of 3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione?
3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione has a molecular weight of 306.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione is sourced from PubChem (CID 11243704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).