(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate

C19H30O3 — CID 58734760

IUPAC(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)CC)C2CC3CC1CC(OC)(C3)C2
InChIInChI=1S/C19H30O3/c1-6-13(4)19(22-17(20)12(2)3)15-7-14-8-16(19)11-18(9-14,10-15)21-5/h13-16H,2,6-11H2,1,3-5H3
InChIKeyGDPQMTOYIGMOJT-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.12
Rot. Bonds5

About (2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate

(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 58734760) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate
PubChem CID58734760
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)CC)C2CC3CC1CC(OC)(C3)C2
InChIInChI=1S/C19H30O3/c1-6-13(4)19(22-17(20)12(2)3)15-7-14-8-16(19)11-18(9-14,10-15)21-5/h13-16H,2,6-11H2,1,3-5H3
InChIKeyGDPQMTOYIGMOJT-UHFFFAOYSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
CID 88887731
(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 66766626
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate
CID 58734530
2-butan-2-yl-2-methoxyadamantane
CID 58385663
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665
(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(2-heptan-4-yl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-heptyl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-heptyl-5-methyl-2-adamantyl) prop-2-enoate;(2-hexan-2-yl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-hexan-2-yl-5-methyl-2-adamantyl) prop-2-enoate;(2-hexyl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-hexyl-5-methyl-2-adamantyl) prop-2-enoate
CID 158728245
[5-(2-methylprop-2-enoyloxy)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)-2-adamantyl] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 87413036
(4-ethyl-4-tetracyclo[3.3.1.13,7.01,3]decanyl) 2-methylprop-2-enoate
CID 163748414
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate (CID 58734760) is (2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)CC)C2CC3CC1CC(OC)(C3)C2.
What is the InChIKey of (2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate?
The InChIKey is GDPQMTOYIGMOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-6-13(4)19(22-17(20)12(2)3)15-7-14-8-16(19)11-18(9-14,10-15)21-5/h13-16H,2,6-11H2,1,3-5H3.
What are the key properties of (2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate?
(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 306.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 58734760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).