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

C16H24O2 — CID 57153223

IUPAC2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid
SMILESC=C(CC1C2(C)CC3CC(C2)CC1(C)C3)C(=O)O
InChIInChI=1S/C16H24O2/c1-10(14(17)18)4-13-15(2)6-11-5-12(7-15)9-16(13,3)8-11/h11-13H,1,4-9H2,2-3H3,(H,17,18)
InChIKeyFXIQNRNFGSKVME-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.87
Rot. Bonds3

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

2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid (PubChem CID 57153223) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid
PubChem CID57153223
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid
SMILESC=C(CC1C2(C)CC3CC(C2)CC1(C)C3)C(=O)O
InChIInChI=1S/C16H24O2/c1-10(14(17)18)4-13-15(2)6-11-5-12(7-15)9-16(13,3)8-11/h11-13H,1,4-9H2,2-3H3,(H,17,18)
InChIKeyFXIQNRNFGSKVME-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
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)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid (CID 57153223) is 2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid is C=C(CC1C2(C)CC3CC(C2)CC1(C)C3)C(=O)O.
What is the InChIKey of 2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid?
The InChIKey is FXIQNRNFGSKVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-10(14(17)18)4-13-15(2)6-11-5-12(7-15)9-16(13,3)8-11/h11-13H,1,4-9H2,2-3H3,(H,17,18).
What are the key properties of 2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid?
2-[(1,3-dimethyl-2-adamantyl)methyl]prop-2-enoic acid has a molecular weight of 248.37 g/mol, XLogP of 3.87, 3 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)methyl]prop-2-enoic acid is sourced from PubChem (CID 57153223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).