2-adamantyl prop-2-enoate

C13H18O2 — CID 11298697

IUPAC2-adamantyl prop-2-enoate
SMILESC=CC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18O2/c1-2-12(14)15-13-10-4-8-3-9(6-10)7-11(13)5-8/h2,8-11,13H,1,3-7H2
InChIKeyNCJGJDNWSHATQH-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.54
Rot. Bonds2

About 2-adamantyl prop-2-enoate

2-adamantyl prop-2-enoate (PubChem CID 11298697) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-adamantyl prop-2-enoate.

Molecular Properties

Compound Name2-adamantyl prop-2-enoate
PubChem CID11298697
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-adamantyl prop-2-enoate
SMILESC=CC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18O2/c1-2-12(14)15-13-10-4-8-3-9(6-10)7-11(13)5-8/h2,8-11,13H,1,3-7H2
InChIKeyNCJGJDNWSHATQH-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.54
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-adamantyl prop-2-enoate?
The IUPAC name of 2-adamantyl prop-2-enoate (CID 11298697) is 2-adamantyl prop-2-enoate.
What is the SMILES notation for 2-adamantyl prop-2-enoate?
The canonical SMILES for 2-adamantyl prop-2-enoate is C=CC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl prop-2-enoate?
The InChIKey is NCJGJDNWSHATQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-12(14)15-13-10-4-8-3-9(6-10)7-11(13)5-8/h2,8-11,13H,1,3-7H2.
What are the key properties of 2-adamantyl prop-2-enoate?
2-adamantyl prop-2-enoate has a molecular weight of 206.28 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl prop-2-enoate is sourced from PubChem (CID 11298697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).