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

C17H26O2 — CID 66667267

IUPAC1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O2/c1-11(2)16(18)19-12(3)7-17-8-13-4-14(9-17)6-15(5-13)10-17/h12-15H,1,4-10H2,2-3H3
InChIKeyBYSRURAONZFRCC-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds4

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

1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate (PubChem CID 66667267) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate
PubChem CID66667267
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O2/c1-11(2)16(18)19-12(3)7-17-8-13-4-14(9-17)6-15(5-13)10-17/h12-15H,1,4-10H2,2-3H3
InChIKeyBYSRURAONZFRCC-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
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 1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate (CID 66667267) is 1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is BYSRURAONZFRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-11(2)16(18)19-12(3)7-17-8-13-4-14(9-17)6-15(5-13)10-17/h12-15H,1,4-10H2,2-3H3.
What are the key properties of 1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate?
1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 66667267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).