3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione

C19H28O5 — CID 143673499

IUPAC3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione
SMILESCCC(C)C(=O)CC(C(C)=O)C1CCC(C2CC(=O)OC2=O)CC1
InChIInChI=1S/C19H28O5/c1-4-11(2)17(21)9-15(12(3)20)13-5-7-14(8-6-13)16-10-18(22)24-19(16)23/h11,13-16H,4-10H2,1-3H3
InChIKeyQKICBQKMVDBVHE-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.09
Rot. Bonds7

About 3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione

3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione (PubChem CID 143673499) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione
PubChem CID143673499
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione
SMILESCCC(C)C(=O)CC(C(C)=O)C1CCC(C2CC(=O)OC2=O)CC1
InChIInChI=1S/C19H28O5/c1-4-11(2)17(21)9-15(12(3)20)13-5-7-14(8-6-13)16-10-18(22)24-19(16)23/h11,13-16H,4-10H2,1-3H3
InChIKeyQKICBQKMVDBVHE-UHFFFAOYSA-N
XLogP3.09
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione?
The IUPAC name of 3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione (CID 143673499) is 3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione?
The canonical SMILES for 3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione is CCC(C)C(=O)CC(C(C)=O)C1CCC(C2CC(=O)OC2=O)CC1.
What is the InChIKey of 3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione?
The InChIKey is QKICBQKMVDBVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-4-11(2)17(21)9-15(12(3)20)13-5-7-14(8-6-13)16-10-18(22)24-19(16)23/h11,13-16H,4-10H2,1-3H3.
What are the key properties of 3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione?
3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione has a molecular weight of 336.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methyl-2,5-dioxooctan-3-yl)cyclohexyl]oxolane-2,5-dione is sourced from PubChem (CID 143673499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).