[hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate

C15H22O3 — CID 139977444

IUPAC[hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate
SMILESC=CC(=O)OC(O)C1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H22O3/c1-3-13(16)18-14(17)15(2)11-5-9-4-10(7-11)8-12(15)6-9/h3,9-12,14,17H,1,4-8H2,2H3
InChIKeyYHTWHOCPOCBURD-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.50
Rot. Bonds3

About [hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate

[hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate (PubChem CID 139977444) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate.

Molecular Properties

Compound Name[hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate
PubChem CID139977444
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate
SMILESC=CC(=O)OC(O)C1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H22O3/c1-3-13(16)18-14(17)15(2)11-5-9-4-10(7-11)8-12(15)6-9/h3,9-12,14,17H,1,4-8H2,2H3
InChIKeyYHTWHOCPOCBURD-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate
CID 69442328
1-(2-adamantyloxy)ethyl prop-2-enoate
CID 22090699
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607
adamantane;methanol;bis(prop-2-enoic acid)
CID 158302509
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate
CID 59459900
(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate
CID 130312887
(2-methyl-2-adamantyl) (E)-but-2-enoate
CID 174598833
1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one
CID 141040132

Frequently Asked Questions

What is the IUPAC name of [hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate?
The IUPAC name of [hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate (CID 139977444) is [hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate.
What is the SMILES notation for [hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate?
The canonical SMILES for [hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate is C=CC(=O)OC(O)C1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate?
The InChIKey is YHTWHOCPOCBURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-13(16)18-14(17)15(2)11-5-9-4-10(7-11)8-12(15)6-9/h3,9-12,14,17H,1,4-8H2,2H3.
What are the key properties of [hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate?
[hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate is sourced from PubChem (CID 139977444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).