(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate

C55H84O9 — CID 159019710

About (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate (PubChem CID 159019710) has the molecular formula C55H84O9 and a molecular weight of 889.27 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate.

Molecular Properties

• Compound Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate
• PubChem CID: 159019710
• Molecular Formula: C55H84O9
• Molecular Weight: 889.27 g/mol
• Exact Mass: 888.61
• IUPAC Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.CCC(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1
• InChI: InChI=1S/C20H30O3.C19H28O3.C16H26O3/c1-4-18(2,3)17(21)23-20-10-12-5-13-15(20)7-11-8-16(20)14(6-12)19(13,22)9-11;1-3-10(2)17(20)22-19-9-12-4-13-15(19)6-11-7-16(19)14(5-12)18(13,21)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16/h11-16,22H,4-10H2,1-3H3;10-16,21H,3-9H2,1-2H3;11-12,18H,4-10H2,1-3H3
• InChIKey: JTNMPOQNVWDPIL-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.27
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate?

The IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate (CID 159019710) is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate.

What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate?

The canonical SMILES for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.CCC(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.

What is the InChIKey of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate?

The InChIKey is JTNMPOQNVWDPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3.C19H28O3.C16H26O3/c1-4-18(2,3)17(21)23-20-10-12-5-13-15(20)7-11-8-16(20)14(6-12)19(13,22)9-11;1-3-10(2)17(20)22-19-9-12-4-13-15(19)6-11-7-16(19)14(5-12)18(13,21)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16/h11-16,22H,4-10H2,1-3H3;10-16,21H,3-9H2,1-2H3;11-12,18H,4-10H2,1-3H3.

What are the key properties of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate?

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate has a molecular weight of 889.27 g/mol, XLogP of 9.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate is sourced from PubChem (CID 159019710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).