3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione

C19H34O4 — CID 89205410

IUPAC3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione
SMILESCCCC(C)(C)C(CC1C(=O)OC(=O)C1C(C)(C)CCC)OC
InChIInChI=1S/C19H34O4/c1-8-10-18(3,4)14(22-7)12-13-15(17(21)23-16(13)20)19(5,6)11-9-2/h13-15H,8-12H2,1-7H3
InChIKeyYOSALWAYFCRVAX-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.36
Rot. Bonds9

About 3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione

3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione (PubChem CID 89205410) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione
PubChem CID89205410
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione
SMILESCCCC(C)(C)C(CC1C(=O)OC(=O)C1C(C)(C)CCC)OC
InChIInChI=1S/C19H34O4/c1-8-10-18(3,4)14(22-7)12-13-15(17(21)23-16(13)20)19(5,6)11-9-2/h13-15H,8-12H2,1-7H3
InChIKeyYOSALWAYFCRVAX-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione?
The IUPAC name of 3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione (CID 89205410) is 3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione?
The canonical SMILES for 3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione is CCCC(C)(C)C(CC1C(=O)OC(=O)C1C(C)(C)CCC)OC.
What is the InChIKey of 3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione?
The InChIKey is YOSALWAYFCRVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-8-10-18(3,4)14(22-7)12-13-15(17(21)23-16(13)20)19(5,6)11-9-2/h13-15H,8-12H2,1-7H3.
What are the key properties of 3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione?
3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione has a molecular weight of 326.48 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-3,3-dimethylhexyl)-4-(2-methylpentan-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 89205410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).