(2,5-dimethyl-2-adamantyl) prop-2-enoate

C15H22O2 — CID 58844013

IUPAC(2,5-dimethyl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C15H22O2/c1-4-13(16)17-15(3)11-5-10-6-12(15)9-14(2,7-10)8-11/h4,10-12H,1,5-9H2,2-3H3
InChIKeyLGHMUHHCYDJJEM-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds2

About (2,5-dimethyl-2-adamantyl) prop-2-enoate

(2,5-dimethyl-2-adamantyl) prop-2-enoate (PubChem CID 58844013) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2,5-dimethyl-2-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(2,5-dimethyl-2-adamantyl) prop-2-enoate
PubChem CID58844013
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2,5-dimethyl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C15H22O2/c1-4-13(16)17-15(3)11-5-10-6-12(15)9-14(2,7-10)8-11/h4,10-12H,1,5-9H2,2-3H3
InChIKeyLGHMUHHCYDJJEM-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.32
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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Related Compounds

(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607
(2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
CID 173468048
1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-2-enoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonate
CID 140678006
(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate
CID 58186112
[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate
CID 58186194
(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate
CID 69442328
(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734807
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130
2-(1-adamantyloxy)ethyl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) prop-2-enoate
CID 160859633
(2-methyl-2-adamantyl) (E)-but-2-enoate
CID 174598833
[5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate
CID 58186231

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-2-adamantyl) prop-2-enoate?
The IUPAC name of (2,5-dimethyl-2-adamantyl) prop-2-enoate (CID 58844013) is (2,5-dimethyl-2-adamantyl) prop-2-enoate.
What is the SMILES notation for (2,5-dimethyl-2-adamantyl) prop-2-enoate?
The canonical SMILES for (2,5-dimethyl-2-adamantyl) prop-2-enoate is C=CC(=O)OC1(C)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of (2,5-dimethyl-2-adamantyl) prop-2-enoate?
The InChIKey is LGHMUHHCYDJJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-13(16)17-15(3)11-5-10-6-12(15)9-14(2,7-10)8-11/h4,10-12H,1,5-9H2,2-3H3.
What are the key properties of (2,5-dimethyl-2-adamantyl) prop-2-enoate?
(2,5-dimethyl-2-adamantyl) prop-2-enoate has a molecular weight of 234.34 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-2-adamantyl) prop-2-enoate is sourced from PubChem (CID 58844013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).