2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate

C20H32O2 — CID 22090691

IUPAC2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32O2/c1-5-6-7-19(4,22-18(21)14(2)3)20-11-15-8-16(12-20)10-17(9-15)13-20/h15-17H,2,5-13H2,1,3-4H3
InChIKeyWTXOFLCMOMNQIA-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.27
Rot. Bonds6

About 2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate

2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate (PubChem CID 22090691) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate
PubChem CID22090691
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32O2/c1-5-6-7-19(4,22-18(21)14(2)3)20-11-15-8-16(12-20)10-17(9-15)13-20/h15-17H,2,5-13H2,1,3-4H3
InChIKeyWTXOFLCMOMNQIA-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate (CID 22090691) is 2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CCCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate?
The InChIKey is WTXOFLCMOMNQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-5-6-7-19(4,22-18(21)14(2)3)20-11-15-8-16(12-20)10-17(9-15)13-20/h15-17H,2,5-13H2,1,3-4H3.
What are the key properties of 2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate?
2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate has a molecular weight of 304.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 22090691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).