adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one

C70H130O11 — CID 159485071

About adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one

adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one (PubChem CID 159485071) has the molecular formula C70H130O11 and a molecular weight of 1147.80 g/mol. Its IUPAC name is adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one.

Molecular Properties

• Compound Name: adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one
• PubChem CID: 159485071
• Molecular Formula: C70H130O11
• Molecular Weight: 1147.80 g/mol
• Exact Mass: 1146.96
• IUPAC Name: adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one
• SMILES: C1C2CC3CC1CC(C2)C3.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C2CC3CC(C2)CC1C3.O=C1CC2CCC1C2.O=C1CCCCC1.O=C1CCCCCO1.O=C1CCCCO1.O=C1CCCO1.O=C1OC2CCC1C2
• InChI: InChI=1S/C10H14O.C10H16.C7H10O.C6H8O2.C6H10O2.C6H10O.C5H8O2.C4H6O2.8C2H6/c11-10-8-2-6-1-7(4-8)5-9(10)3-6;1-7-2-9-4-8(1)5-10(3-7)6-9;8-7-4-5-1-2-6(7)3-5;7-6-4-1-2-5(3-4)8-6;7-6-4-2-1-3-5-8-6;7-6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;8*1-2/h6-9H,1-5H2;7-10H,1-6H2;5-6H,1-4H2;4-5H,1-3H2;1-5H2;1-5H2;1-4H2;1-3H2;8*1-2H3
• InChIKey: LXMAPQDEKGSADE-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 156.41 Ų
• H-Bond Acceptors: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.80
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one?

The IUPAC name of adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one (CID 159485071) is adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one.

What is the SMILES notation for adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one?

The canonical SMILES for adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one is C1C2CC3CC1CC(C2)C3.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C2CC3CC(C2)CC1C3.O=C1CC2CCC1C2.O=C1CCCCC1.O=C1CCCCCO1.O=C1CCCCO1.O=C1CCCO1.O=C1OC2CCC1C2.

What is the InChIKey of adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one?

The InChIKey is LXMAPQDEKGSADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C10H16.C7H10O.C6H8O2.C6H10O2.C6H10O.C5H8O2.C4H6O2.8C2H6/c11-10-8-2-6-1-7(4-8)5-9(10)3-6;1-7-2-9-4-8(1)5-10(3-7)6-9;8-7-4-5-1-2-6(7)3-5;7-6-4-1-2-5(3-4)8-6;7-6-4-2-1-3-5-8-6;7-6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;8*1-2/h6-9H,1-5H2;7-10H,1-6H2;5-6H,1-4H2;4-5H,1-3H2;1-5H2;1-5H2;1-4H2;1-3H2;8*1-2H3.

What are the key properties of adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one?

adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one has a molecular weight of 1147.80 g/mol, XLogP of 18.80, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one is sourced from PubChem (CID 159485071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).