4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid

C18H29NO2 — CID 103231596

IUPAC4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C18H29NO2/c1-3-16(17(20)21)4-5-19-12(2)18-9-13-6-14(10-18)8-15(7-13)11-18/h4,12-15,19H,3,5-11H2,1-2H3,(H,20,21)
InChIKeyYIAVEHKPDXRMQH-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.60
Rot. Bonds6

About 4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid

4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid (PubChem CID 103231596) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid
PubChem CID103231596
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C18H29NO2/c1-3-16(17(20)21)4-5-19-12(2)18-9-13-6-14(10-18)8-15(7-13)11-18/h4,12-15,19H,3,5-11H2,1-2H3,(H,20,21)
InChIKeyYIAVEHKPDXRMQH-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid (CID 103231596) is 4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid is CCC(=CCNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid?
The InChIKey is YIAVEHKPDXRMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-16(17(20)21)4-5-19-12(2)18-9-13-6-14(10-18)8-15(7-13)11-18/h4,12-15,19H,3,5-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid?
4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid has a molecular weight of 291.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-adamantyl)ethylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103231596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).