(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate

C17H26O3 — CID 66766626

IUPAC(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C17H26O3/c1-10(2)15(18)20-17(11(3)4)14-6-12-5-13(7-14)9-16(17,19)8-12/h11-14,19H,1,5-9H2,2-4H3
InChIKeyNSVCSTRDBSAODH-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.07
Rot. Bonds3

About (1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate

(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 66766626) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
PubChem CID66766626
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C17H26O3/c1-10(2)15(18)20-17(11(3)4)14-6-12-5-13(7-14)9-16(17,19)8-12/h11-14,19H,1,5-9H2,2-4H3
InChIKeyNSVCSTRDBSAODH-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.07
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

(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665
[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
CID 88887731
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185
(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate
CID 58734760
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
CID 58887066
(8-ethyl-8-tricyclo[5.3.1.04,9]undecanyl) 2-methylprop-2-enoate
CID 148584656
(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate
CID 154557450
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
CID 162348120
1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 19602202
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
(2'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl) 2-methylprop-2-enoate
CID 20700758

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate (CID 66766626) is (1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1(O)C3.
What is the InChIKey of (1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?
The InChIKey is NSVCSTRDBSAODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-10(2)15(18)20-17(11(3)4)14-6-12-5-13(7-14)9-16(17,19)8-12/h11-14,19H,1,5-9H2,2-4H3.
What are the key properties of (1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?
(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 66766626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).