(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate

C18H28O2 — CID 162348120

IUPAC(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28O2/c1-5-12(4)17(19)20-18(11(2)3)15-7-13-6-14(9-15)10-16(18)8-13/h5,11,13-16H,6-10H2,1-4H3
InChIKeyCRQNPRCDAQVWRI-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.35
Rot. Bonds3

About (2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate

(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate (PubChem CID 162348120) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
PubChem CID162348120
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28O2/c1-5-12(4)17(19)20-18(11(2)3)15-7-13-6-14(9-15)10-16(18)8-13/h5,11,13-16H,6-10H2,1-4H3
InChIKeyCRQNPRCDAQVWRI-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.35
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-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate?
The IUPAC name of (2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate (CID 162348120) is (2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate.
What is the SMILES notation for (2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate?
The canonical SMILES for (2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate?
The InChIKey is CRQNPRCDAQVWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-12(4)17(19)20-18(11(2)3)15-7-13-6-14(9-15)10-16(18)8-13/h5,11,13-16H,6-10H2,1-4H3.
What are the key properties of (2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate?
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate has a molecular weight of 276.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate is sourced from PubChem (CID 162348120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).