4-(1-adamantylamino)-2-ethylbut-2-enoic acid

C16H25NO2 — CID 103231289

IUPAC4-(1-adamantylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H25NO2/c1-2-14(15(18)19)3-4-17-16-8-11-5-12(9-16)7-13(6-11)10-16/h3,11-13,17H,2,4-10H2,1H3,(H,18,19)
InChIKeyWVHDZPBKHHPCGX-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.97
Rot. Bonds5

About 4-(1-adamantylamino)-2-ethylbut-2-enoic acid

4-(1-adamantylamino)-2-ethylbut-2-enoic acid (PubChem CID 103231289) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(1-adamantylamino)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1-adamantylamino)-2-ethylbut-2-enoic acid
PubChem CID103231289
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-(1-adamantylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H25NO2/c1-2-14(15(18)19)3-4-17-16-8-11-5-12(9-16)7-13(6-11)10-16/h3,11-13,17H,2,4-10H2,1H3,(H,18,19)
InChIKeyWVHDZPBKHHPCGX-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.97
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-adamantylamino)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(1-adamantylamino)-2-ethylbut-2-enoic acid (CID 103231289) is 4-(1-adamantylamino)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(1-adamantylamino)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(1-adamantylamino)-2-ethylbut-2-enoic acid is CCC(=CCNC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 4-(1-adamantylamino)-2-ethylbut-2-enoic acid?
The InChIKey is WVHDZPBKHHPCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-2-14(15(18)19)3-4-17-16-8-11-5-12(9-16)7-13(6-11)10-16/h3,11-13,17H,2,4-10H2,1H3,(H,18,19).
What are the key properties of 4-(1-adamantylamino)-2-ethylbut-2-enoic acid?
4-(1-adamantylamino)-2-ethylbut-2-enoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103231289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).