[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate

C18H28O2 — CID 174626200

IUPAC[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate
SMILESC=CC(=O)OCCC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28O2/c1-4-16(19)20-6-5-17(2,3)18-10-13-7-14(11-18)9-15(8-13)12-18/h4,13-15H,1,5-12H2,2-3H3
InChIKeyDNLXIFYWWHEUCC-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.35
Rot. Bonds5

About [3-(1-adamantyl)-3-methylbutyl] prop-2-enoate

[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate (PubChem CID 174626200) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [3-(1-adamantyl)-3-methylbutyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate
PubChem CID174626200
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate
SMILESC=CC(=O)OCCC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28O2/c1-4-16(19)20-6-5-17(2,3)18-10-13-7-14(11-18)9-15(8-13)12-18/h4,13-15H,1,5-12H2,2-3H3
InChIKeyDNLXIFYWWHEUCC-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.35
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

2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 122216436
3,3-difluorobutyl prop-2-enoate
CID 139844098
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
2-(1-adamantyl)propyl prop-2-enoate
CID 141274078
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
2-[3-[2-(1-adamantyl)ethyl]-1-adamantyl]propan-2-yl prop-2-enoate
CID 139934526
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] adamantane-1-carboxylate
CID 18757373
2-adamantyloxymethyl prop-2-enoate
CID 59008639
[1-(1-adamantyl)-2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]ethyl] prop-2-enoate
CID 139934531
(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate
CID 141037725
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate
CID 151906669

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-3-methylbutyl] prop-2-enoate?
The IUPAC name of [3-(1-adamantyl)-3-methylbutyl] prop-2-enoate (CID 174626200) is [3-(1-adamantyl)-3-methylbutyl] prop-2-enoate.
What is the SMILES notation for [3-(1-adamantyl)-3-methylbutyl] prop-2-enoate?
The canonical SMILES for [3-(1-adamantyl)-3-methylbutyl] prop-2-enoate is C=CC(=O)OCCC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-(1-adamantyl)-3-methylbutyl] prop-2-enoate?
The InChIKey is DNLXIFYWWHEUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-16(19)20-6-5-17(2,3)18-10-13-7-14(11-18)9-15(8-13)12-18/h4,13-15H,1,5-12H2,2-3H3.
What are the key properties of [3-(1-adamantyl)-3-methylbutyl] prop-2-enoate?
[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate has a molecular weight of 276.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-3-methylbutyl] prop-2-enoate is sourced from PubChem (CID 174626200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).