propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate

C17H26O2 — CID 68531100

IUPACpropan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate
SMILESCC(=CC1C2CC3CC(C2)CC1C3)C(=O)OC(C)C
InChIInChI=1S/C17H26O2/c1-10(2)19-17(18)11(3)4-16-14-6-12-5-13(8-14)9-15(16)7-12/h4,10,12-16H,5-9H2,1-3H3
InChIKeyAVXQVVGFDOHDLR-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.96
Rot. Bonds3

About propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate

propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate (PubChem CID 68531100) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate
PubChem CID68531100
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namepropan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate
SMILESCC(=CC1C2CC3CC(C2)CC1C3)C(=O)OC(C)C
InChIInChI=1S/C17H26O2/c1-10(2)19-17(18)11(3)4-16-14-6-12-5-13(8-14)9-15(16)7-12/h4,10,12-16H,5-9H2,1-3H3
InChIKeyAVXQVVGFDOHDLR-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-adamantyl)-2-methylprop-2-enoate
CID 66689875
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
2-(2-adamantylmethylidene)pent-4-enoic acid
CID 69029486
1-(2-adamantyloxy)ethyl prop-2-enoate
CID 22090699
1-adamantyl 2,4-dimethylpent-2-enoate
CID 68531098
1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 19602202
1-adamantyl 4-hydroxy-2-methylpent-2-enoate
CID 174796752
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
CID 162348120
dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate
CID 103972716
2-adamantyl 3-methylbut-2-enoate
CID 558117
N-(2-adamantyl)-N,2-dimethylpropanamide
CID 60751626
1-(2-adamantyl)-2-diazenylpropan-1-one
CID 57072746

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate?
The IUPAC name of propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate (CID 68531100) is propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate.
What is the SMILES notation for propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate?
The canonical SMILES for propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate is CC(=CC1C2CC3CC(C2)CC1C3)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate?
The InChIKey is AVXQVVGFDOHDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-10(2)19-17(18)11(3)4-16-14-6-12-5-13(8-14)9-15(16)7-12/h4,10,12-16H,5-9H2,1-3H3.
What are the key properties of propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate?
propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate has a molecular weight of 262.39 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-adamantyl)-2-methylprop-2-enoate is sourced from PubChem (CID 68531100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).