3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one

C58H100O16 — CID 162203149

About 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one

3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one (PubChem CID 162203149) has the molecular formula C58H100O16 and a molecular weight of 1053.42 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one.

Molecular Properties

• Compound Name: 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one
• PubChem CID: 162203149
• Molecular Formula: C58H100O16
• Molecular Weight: 1053.42 g/mol
• Exact Mass: 1052.70
• IUPAC Name: 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one
• SMILES: C=C(C1CCOC1=O)C(C)(C)C.CC(C)(O)C1COC(=O)C1.CC1(C)CCOC(=O)C1.CC1(C)CCOC(=O)C1(C)C.CC1(C)CCOCC1=O.CC1(C)COC(=O)CC1(C)C.CC1(CCO)CC(C)(C)C(=O)O1
• InChI: InChI=1S/C10H16O2.C9H16O3.2C9H16O2.C7H12O3.2C7H12O2/c1-7(10(2,3)4)8-5-6-12-9(8)11;1-8(2)6-9(3,4-5-10)12-7(8)11;1-8(2)5-7(10)11-6-9(8,3)4;1-8(2)5-6-11-7(10)9(8,3)4;1-7(2,9)5-3-6(8)10-4-5;1-7(2)3-4-9-5-6(7)8;1-7(2)3-4-9-6(8)5-7/h8H,1,5-6H2,2-4H3;10H,4-6H2,1-3H3;2*5-6H2,1-4H3;5,9H,3-4H2,1-2H3;2*3-5H2,1-2H3
• InChIKey: ZRVQRJPRGNVHMU-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 224.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.42
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one?

The IUPAC name of 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one (CID 162203149) is 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one.

What is the SMILES notation for 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one?

The canonical SMILES for 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one is C=C(C1CCOC1=O)C(C)(C)C.CC(C)(O)C1COC(=O)C1.CC1(C)CCOC(=O)C1.CC1(C)CCOC(=O)C1(C)C.CC1(C)CCOCC1=O.CC1(C)COC(=O)CC1(C)C.CC1(CCO)CC(C)(C)C(=O)O1.

What is the InChIKey of 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one?

The InChIKey is ZRVQRJPRGNVHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C9H16O3.2C9H16O2.C7H12O3.2C7H12O2/c1-7(10(2,3)4)8-5-6-12-9(8)11;1-8(2)6-9(3,4-5-10)12-7(8)11;1-8(2)5-7(10)11-6-9(8,3)4;1-8(2)5-6-11-7(10)9(8,3)4;1-7(2,9)5-3-6(8)10-4-5;1-7(2)3-4-9-5-6(7)8;1-7(2)3-4-9-6(8)5-7/h8H,1,5-6H2,2-4H3;10H,4-6H2,1-3H3;2*5-6H2,1-4H3;5,9H,3-4H2,1-2H3;2*3-5H2,1-2H3.

What are the key properties of 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one?

3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one has a molecular weight of 1053.42 g/mol, XLogP of 9.90, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one;4,4-dimethyloxan-2-one;4,4-dimethyloxan-3-one;5-(2-hydroxyethyl)-3,3,5-trimethyloxolan-2-one;4-(2-hydroxypropan-2-yl)oxolan-2-one;3,3,4,4-tetramethyloxan-2-one;4,4,5,5-tetramethyloxan-2-one is sourced from PubChem (CID 162203149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).