2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

C29H48O6 — CID 156845778

About 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 156845778) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

• Compound Name: 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• PubChem CID: 156845778
• Molecular Formula: C29H48O6
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.35
• IUPAC Name: 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• SMILES: CC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.CC(C)C(=O)OCCOC(=O)O
• InChI: InChI=1S/C22H36O.C7H12O5/c1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21;1-5(2)6(8)11-3-4-12-7(9)10/h14,16-20H,5-13H2,1-4H3;5H,3-4H2,1-2H3,(H,9,10)
• InChIKey: AIPQJDREQMXEAU-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The IUPAC name of 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 156845778) is 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

What is the SMILES notation for 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The canonical SMILES for 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is CC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.CC(C)C(=O)OCCOC(=O)O.

What is the InChIKey of 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The InChIKey is AIPQJDREQMXEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O.C7H12O5/c1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21;1-5(2)6(8)11-3-4-12-7(9)10/h14,16-20H,5-13H2,1-4H3;5H,3-4H2,1-2H3,(H,9,10).

What are the key properties of 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 492.70 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 156845778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).