ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate

C15H22O3 — CID 54732525

IUPACethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O3/c1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15/h6,10-12,16H,2-5,7-9H2,1H3/b13-6-
InChIKeyWNNYSSOAOQKKSS-MLPAPPSSSA-N
MW250.34 g/mol
LogP3.21
Rot. Bonds3

About ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate

ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate (PubChem CID 54732525) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate
PubChem CID54732525
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O3/c1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15/h6,10-12,16H,2-5,7-9H2,1H3/b13-6-
InChIKeyWNNYSSOAOQKKSS-MLPAPPSSSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate (CID 54732525) is ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate is CCOC(=O)/C=C(\O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate?
The InChIKey is WNNYSSOAOQKKSS-MLPAPPSSSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15/h6,10-12,16H,2-5,7-9H2,1H3/b13-6-.
What are the key properties of ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 54732525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).