2-(2-adamantylmethyl)prop-2-enoic acid

C14H20O2 — CID 57169300

IUPAC2-(2-adamantylmethyl)prop-2-enoic acid
SMILESC=C(CC1C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C14H20O2/c1-8(14(15)16)2-13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,1-7H2,(H,15,16)
InChIKeyDOIKCJLTTBSACG-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.09
Rot. Bonds3

About 2-(2-adamantylmethyl)prop-2-enoic acid

2-(2-adamantylmethyl)prop-2-enoic acid (PubChem CID 57169300) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-(2-adamantylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-adamantylmethyl)prop-2-enoic acid
PubChem CID57169300
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-(2-adamantylmethyl)prop-2-enoic acid
SMILESC=C(CC1C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C14H20O2/c1-8(14(15)16)2-13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,1-7H2,(H,15,16)
InChIKeyDOIKCJLTTBSACG-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.09
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-(2-adamantylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(2-adamantylmethyl)prop-2-enoic acid (CID 57169300) is 2-(2-adamantylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-adamantylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-adamantylmethyl)prop-2-enoic acid is C=C(CC1C2CC3CC(C2)CC1C3)C(=O)O.
What is the InChIKey of 2-(2-adamantylmethyl)prop-2-enoic acid?
The InChIKey is DOIKCJLTTBSACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-8(14(15)16)2-13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,1-7H2,(H,15,16).
What are the key properties of 2-(2-adamantylmethyl)prop-2-enoic acid?
2-(2-adamantylmethyl)prop-2-enoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylmethyl)prop-2-enoic acid is sourced from PubChem (CID 57169300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).