ethane;(2-methyl-1-adamantyl) prop-2-enoate

C16H26O2 — CID 174890860

IUPACethane;(2-methyl-1-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(CC(C3)C1C)C2.CC
InChIInChI=1S/C14H20O2.C2H6/c1-3-13(15)16-14-7-10-4-11(8-14)6-12(5-10)9(14)2;1-2/h3,9-12H,1,4-8H2,2H3;1-2H3
InChIKeyRRIKZQBCBKQDDM-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.96
Rot. Bonds2

About ethane;(2-methyl-1-adamantyl) prop-2-enoate

ethane;(2-methyl-1-adamantyl) prop-2-enoate (PubChem CID 174890860) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is ethane;(2-methyl-1-adamantyl) prop-2-enoate.

Molecular Properties

Compound Nameethane;(2-methyl-1-adamantyl) prop-2-enoate
PubChem CID174890860
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nameethane;(2-methyl-1-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(CC(C3)C1C)C2.CC
InChIInChI=1S/C14H20O2.C2H6/c1-3-13(15)16-14-7-10-4-11(8-14)6-12(5-10)9(14)2;1-2/h3,9-12H,1,4-8H2,2H3;1-2H3
InChIKeyRRIKZQBCBKQDDM-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
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

(2-ethyl-1-adamantyl) prop-2-enoate
CID 66603448
(2-hydroxy-1-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 140551082
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate
CID 130312887
2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid
CID 58030943
(5-hydroxy-2-adamantyl) prop-2-enoate
CID 22986497
(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate
CID 151764995
(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734807
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 175435402
(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
(8-hydroxy-4-methyl-4-tricyclo[5.2.1.02,6]decanyl) prop-2-enoate
CID 22898172

Frequently Asked Questions

What is the IUPAC name of ethane;(2-methyl-1-adamantyl) prop-2-enoate?
The IUPAC name of ethane;(2-methyl-1-adamantyl) prop-2-enoate (CID 174890860) is ethane;(2-methyl-1-adamantyl) prop-2-enoate.
What is the SMILES notation for ethane;(2-methyl-1-adamantyl) prop-2-enoate?
The canonical SMILES for ethane;(2-methyl-1-adamantyl) prop-2-enoate is C=CC(=O)OC12CC3CC(CC(C3)C1C)C2.CC.
What is the InChIKey of ethane;(2-methyl-1-adamantyl) prop-2-enoate?
The InChIKey is RRIKZQBCBKQDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C2H6/c1-3-13(15)16-14-7-10-4-11(8-14)6-12(5-10)9(14)2;1-2/h3,9-12H,1,4-8H2,2H3;1-2H3.
What are the key properties of ethane;(2-methyl-1-adamantyl) prop-2-enoate?
ethane;(2-methyl-1-adamantyl) prop-2-enoate has a molecular weight of 250.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-methyl-1-adamantyl) prop-2-enoate is sourced from PubChem (CID 174890860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).