2-(3-ethyl-1-adamantyl)but-2-enoic acid

C16H24O2 — CID 91007804

IUPAC2-(3-ethyl-1-adamantyl)but-2-enoic acid
SMILESCC=C(C(=O)O)C12CC3CC(CC(CC)(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-3-13(14(17)18)16-8-11-5-12(9-16)7-15(4-2,6-11)10-16/h3,11-12H,4-10H2,1-2H3,(H,17,18)
InChIKeyAUVNIPZBYUCFDJ-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.01
Rot. Bonds3

About 2-(3-ethyl-1-adamantyl)but-2-enoic acid

2-(3-ethyl-1-adamantyl)but-2-enoic acid (PubChem CID 91007804) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(3-ethyl-1-adamantyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(3-ethyl-1-adamantyl)but-2-enoic acid
PubChem CID91007804
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-(3-ethyl-1-adamantyl)but-2-enoic acid
SMILESCC=C(C(=O)O)C12CC3CC(CC(CC)(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-3-13(14(17)18)16-8-11-5-12(9-16)7-15(4-2,6-11)10-16/h3,11-12H,4-10H2,1-2H3,(H,17,18)
InChIKeyAUVNIPZBYUCFDJ-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyladamantane-1-carbonyl chloride
CID 15048836
2-(3-ethyl-1-adamantyl)acetic acid
CID 3855143
3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid
CID 159939925
(E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid
CID 141297619
3-ethyl-N-(2H-tetrazol-5-yl)adamantane-1-carboxamide
CID 2851017
1-ethyl-3-[(E)-prop-1-enyl]adamantane
CID 5374456
(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
CID 6927330
1,3-bis(3-ethyl-1-adamantyl)adamantane
CID 58695293
3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
CID 58363830
2-(1-adamantyl)-3-hydroxyprop-2-enoic acid
CID 67249998
1,3,5-triethyladamantane
CID 21415733
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-adamantyl)but-2-enoic acid?
The IUPAC name of 2-(3-ethyl-1-adamantyl)but-2-enoic acid (CID 91007804) is 2-(3-ethyl-1-adamantyl)but-2-enoic acid.
What is the SMILES notation for 2-(3-ethyl-1-adamantyl)but-2-enoic acid?
The canonical SMILES for 2-(3-ethyl-1-adamantyl)but-2-enoic acid is CC=C(C(=O)O)C12CC3CC(CC(CC)(C3)C1)C2.
What is the InChIKey of 2-(3-ethyl-1-adamantyl)but-2-enoic acid?
The InChIKey is AUVNIPZBYUCFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-13(14(17)18)16-8-11-5-12(9-16)7-15(4-2,6-11)10-16/h3,11-12H,4-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-ethyl-1-adamantyl)but-2-enoic acid?
2-(3-ethyl-1-adamantyl)but-2-enoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-adamantyl)but-2-enoic acid is sourced from PubChem (CID 91007804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).