2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid

C15H22O2 — CID 57057777

IUPAC2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1C2(C)CC3CC(C2)CC1(C)C3
InChIInChI=1S/C15H22O2/c1-9(13(16)17)12-14(2)5-10-4-11(6-14)8-15(12,3)7-10/h10-12H,1,4-8H2,2-3H3,(H,16,17)
InChIKeyZWZDKJJWEDSCLJ-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.48
Rot. Bonds2

About 2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid

2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid (PubChem CID 57057777) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid
PubChem CID57057777
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1C2(C)CC3CC(C2)CC1(C)C3
InChIInChI=1S/C15H22O2/c1-9(13(16)17)12-14(2)5-10-4-11(6-14)8-15(12,3)7-10/h10-12H,1,4-8H2,2-3H3,(H,16,17)
InChIKeyZWZDKJJWEDSCLJ-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid?
The IUPAC name of 2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid (CID 57057777) is 2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid.
What is the SMILES notation for 2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid?
The canonical SMILES for 2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid is C=C(C(=O)O)C1C2(C)CC3CC(C2)CC1(C)C3.
What is the InChIKey of 2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid?
The InChIKey is ZWZDKJJWEDSCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(13(16)17)12-14(2)5-10-4-11(6-14)8-15(12,3)7-10/h10-12H,1,4-8H2,2-3H3,(H,16,17).
What are the key properties of 2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid?
2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2-adamantyl)prop-2-enoic acid is sourced from PubChem (CID 57057777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).