2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate

C17H26O3 — CID 151906669

IUPAC2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(CC)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-4-14(18)20-15(3,5-2)16-7-12-6-13(8-16)10-17(19,9-12)11-16/h4,12-13,19H,1,5-11H2,2-3H3
InChIKeySTWPCONAEVHXBI-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.22
Rot. Bonds4

About 2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate

2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate (PubChem CID 151906669) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate
PubChem CID151906669
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(CC)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-4-14(18)20-15(3,5-2)16-7-12-6-13(8-16)10-17(19,9-12)11-16/h4,12-13,19H,1,5-11H2,2-3H3
InChIKeySTWPCONAEVHXBI-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate?
The IUPAC name of 2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate (CID 151906669) is 2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate.
What is the SMILES notation for 2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate?
The canonical SMILES for 2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate is C=CC(=O)OC(C)(CC)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate?
The InChIKey is STWPCONAEVHXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-14(18)20-15(3,5-2)16-7-12-6-13(8-16)10-17(19,9-12)11-16/h4,12-13,19H,1,5-11H2,2-3H3.
What are the key properties of 2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate?
2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate is sourced from PubChem (CID 151906669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).