[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate

C19H30O2 — CID 139934567

IUPAC[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O2/c1-13(2)17(20)21-18(3,4)5-6-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-16H,1,5-12H2,2-4H3
InChIKeyFIBLXFAQDAMZPP-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.88
Rot. Bonds5

About [4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate

[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate (PubChem CID 139934567) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate
PubChem CID139934567
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O2/c1-13(2)17(20)21-18(3,4)5-6-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-16H,1,5-12H2,2-4H3
InChIKeyFIBLXFAQDAMZPP-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.88
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

[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate
CID 166475624
[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
CID 163877430
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide
CID 161321936
[1-[bis[2-methyl-2-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropan-2-yl] 2-methylprop-2-enoate
CID 87627513
(2-methyl-1-phosphorosooxypropan-2-yl) 2-methylprop-2-enoate
CID 150505910

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate (CID 139934567) is [4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is FIBLXFAQDAMZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-13(2)17(20)21-18(3,4)5-6-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-16H,1,5-12H2,2-4H3.
What are the key properties of [4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate?
[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 290.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 139934567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).