(2-methyl-1-adamantyl) prop-2-enoate

C14H20O2 — CID 22597223

IUPAC(2-methyl-1-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(CC(C3)C1C)C2
InChIInChI=1S/C14H20O2/c1-3-13(15)16-14-7-10-4-11(8-14)6-12(5-10)9(14)2/h3,9-12H,1,4-8H2,2H3
InChIKeyGQRTVVANIGOXRF-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.93
Rot. Bonds2

About (2-methyl-1-adamantyl) prop-2-enoate

(2-methyl-1-adamantyl) prop-2-enoate (PubChem CID 22597223) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2-methyl-1-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-1-adamantyl) prop-2-enoate
PubChem CID22597223
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(2-methyl-1-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(CC(C3)C1C)C2
InChIInChI=1S/C14H20O2/c1-3-13(15)16-14-7-10-4-11(8-14)6-12(5-10)9(14)2/h3,9-12H,1,4-8H2,2H3
InChIKeyGQRTVVANIGOXRF-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.93
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-methyl-1-adamantyl) prop-2-enoate?
The IUPAC name of (2-methyl-1-adamantyl) prop-2-enoate (CID 22597223) is (2-methyl-1-adamantyl) prop-2-enoate.
What is the SMILES notation for (2-methyl-1-adamantyl) prop-2-enoate?
The canonical SMILES for (2-methyl-1-adamantyl) prop-2-enoate is C=CC(=O)OC12CC3CC(CC(C3)C1C)C2.
What is the InChIKey of (2-methyl-1-adamantyl) prop-2-enoate?
The InChIKey is GQRTVVANIGOXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-13(15)16-14-7-10-4-11(8-14)6-12(5-10)9(14)2/h3,9-12H,1,4-8H2,2H3.
What are the key properties of (2-methyl-1-adamantyl) prop-2-enoate?
(2-methyl-1-adamantyl) prop-2-enoate has a molecular weight of 220.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-adamantyl) prop-2-enoate is sourced from PubChem (CID 22597223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).