ethenyl 2-(1-adamantyl)benzoate

C19H22O2 — CID 67204703

IUPACethenyl 2-(1-adamantyl)benzoate
SMILESC=COC(=O)c1ccccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22O2/c1-2-21-18(20)16-5-3-4-6-17(16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,1,7-12H2
InChIKeyVKVVEQCTEJEWQE-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.45
Rot. Bonds3

About ethenyl 2-(1-adamantyl)benzoate

ethenyl 2-(1-adamantyl)benzoate (PubChem CID 67204703) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethenyl 2-(1-adamantyl)benzoate.

Molecular Properties

Compound Nameethenyl 2-(1-adamantyl)benzoate
PubChem CID67204703
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Nameethenyl 2-(1-adamantyl)benzoate
SMILESC=COC(=O)c1ccccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22O2/c1-2-21-18(20)16-5-3-4-6-17(16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,1,7-12H2
InChIKeyVKVVEQCTEJEWQE-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethene;ethenyl 2-hydroxybenzoate
CID 159926426
1-(2-ethenylphenyl)adamantane
CID 57212012
3-(1-adamantyl)phthalic acid
CID 141137519
2,6-bis(1-adamantyl)benzoic acid
CID 122626178
ethenol;2-ethenoxycarbonylbenzoic acid
CID 174432530
2,6-bis(1-adamantyl)phenol
CID 14169592
2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid
CID 67520176
2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid
CID 57053288
3-(1-adamantyl)-2-benzylbenzamide
CID 142743672
ethenyl benzoate
CID 158178912
[3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate
CID 142638833
4-[2-(1-adamantyl)phenoxy]butanoic acid
CID 21425155

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-(1-adamantyl)benzoate?
The IUPAC name of ethenyl 2-(1-adamantyl)benzoate (CID 67204703) is ethenyl 2-(1-adamantyl)benzoate.
What is the SMILES notation for ethenyl 2-(1-adamantyl)benzoate?
The canonical SMILES for ethenyl 2-(1-adamantyl)benzoate is C=COC(=O)c1ccccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethenyl 2-(1-adamantyl)benzoate?
The InChIKey is VKVVEQCTEJEWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-2-21-18(20)16-5-3-4-6-17(16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,1,7-12H2.
What are the key properties of ethenyl 2-(1-adamantyl)benzoate?
ethenyl 2-(1-adamantyl)benzoate has a molecular weight of 282.38 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-(1-adamantyl)benzoate is sourced from PubChem (CID 67204703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).