[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

C24H30O5 — CID 4651860

IUPAC[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C24H30O5/c25-22(24-11-16-8-17(12-24)10-18(9-16)13-24)15-29-23(26)19-3-5-20(6-4-19)28-14-21-2-1-7-27-21/h3-6,16-18,21H,1-2,7-15H2
InChIKeySADHTSRMZPNVNX-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.19
Rot. Bonds7

About [2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 4651860) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID4651860
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C24H30O5/c25-22(24-11-16-8-17(12-24)10-18(9-16)13-24)15-29-23(26)19-3-5-20(6-4-19)28-14-21-2-1-7-27-21/h3-6,16-18,21H,1-2,7-15H2
InChIKeySADHTSRMZPNVNX-UHFFFAOYSA-N
XLogP4.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445470
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2626007
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8653072
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7488547
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46794010
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7488544
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7547261

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (CID 4651860) is [2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is SADHTSRMZPNVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c25-22(24-11-16-8-17(12-24)10-18(9-16)13-24)15-29-23(26)19-3-5-20(6-4-19)28-14-21-2-1-7-27-21/h3-6,16-18,21H,1-2,7-15H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 398.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 4651860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).