[1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate

C28H42O3 — CID 139934531

IUPAC[1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate
SMILESC=CC(=O)OC(CC12CC3CC(C1)CC(C(C)(C)O)(C3)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H42O3/c1-4-24(29)31-23(27-11-18-5-19(12-27)7-20(6-18)13-27)16-26-9-21-8-22(10-26)15-28(14-21,17-26)25(2,3)30/h4,18-23,30H,1,5-17H2,2-3H3
InChIKeyRLWWSCZXRKKCJF-UHFFFAOYSA-N
MW426.64 g/mol
LogP6.05
Rot. Bonds6

About [1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate

[1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate (PubChem CID 139934531) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is [1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate.

Molecular Properties

Compound Name[1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate
PubChem CID139934531
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name[1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate
SMILESC=CC(=O)OC(CC12CC3CC(C1)CC(C(C)(C)O)(C3)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H42O3/c1-4-24(29)31-23(27-11-18-5-19(12-27)7-20(6-18)13-27)16-26-9-21-8-22(10-26)15-28(14-21,17-26)25(2,3)30/h4,18-23,30H,1,5-17H2,2-3H3
InChIKeyRLWWSCZXRKKCJF-UHFFFAOYSA-N
XLogP6.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate
CID 139934526
[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate
CID 174626200
2-(1-adamantyl)propyl prop-2-enoate
CID 141274078
2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate
CID 151906669
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130
[hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate
CID 139977444
3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate
CID 174530143
2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate
CID 22228789
[(2S)-2-(1-adamantyl)but-3-en-2-yl] methyl carbonate
CID 101032838
[benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate
CID 141136985
2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate
CID 90787620
(2-hydroxy-3-prop-2-enoyloxybutyl) 3-hydroxyadamantane-1-carboxylate
CID 174778002

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate?
The IUPAC name of [1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate (CID 139934531) is [1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate.
What is the SMILES notation for [1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate?
The canonical SMILES for [1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate is C=CC(=O)OC(CC12CC3CC(C1)CC(C(C)(C)O)(C3)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate?
The InChIKey is RLWWSCZXRKKCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3/c1-4-24(29)31-23(27-11-18-5-19(12-27)7-20(6-18)13-27)16-26-9-21-8-22(10-26)15-28(14-21,17-26)25(2,3)30/h4,18-23,30H,1,5-17H2,2-3H3.
What are the key properties of [1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate?
[1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate has a molecular weight of 426.64 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate is sourced from PubChem (CID 139934531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).