[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C24H30O5 — CID 176725515

IUPAC[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)Oc1cccc(C(C)(C)O)c1)(C3)C2
InChIInChI=1S/C24H30O5/c1-15(2)20(25)29-24-12-16-8-17(13-24)11-23(10-16,14-24)21(26)28-19-7-5-6-18(9-19)22(3,4)27/h5-7,9,16-17,27H,1,8,10-14H2,2-4H3
InChIKeyXTPQYXXJBRCPOH-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.28
Rot. Bonds5

About [3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 176725515) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID176725515
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)Oc1cccc(C(C)(C)O)c1)(C3)C2
InChIInChI=1S/C24H30O5/c1-15(2)20(25)29-24-12-16-8-17(13-24)11-23(10-16,14-24)21(26)28-19-7-5-6-18(9-19)22(3,4)27/h5-7,9,16-17,27H,1,8,10-14H2,2-4H3
InChIKeyXTPQYXXJBRCPOH-UHFFFAOYSA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
(3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 8766053
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 176725491
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
(4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium
CID 157158115
[3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate
CID 87739113

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of [3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 176725515) is [3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)Oc1cccc(C(C)(C)O)c1)(C3)C2.
What is the InChIKey of [3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is XTPQYXXJBRCPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-15(2)20(25)29-24-12-16-8-17(13-24)11-23(10-16,14-24)21(26)28-19-7-5-6-18(9-19)22(3,4)27/h5-7,9,16-17,27H,1,8,10-14H2,2-4H3.
What are the key properties of [3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 176725515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).