2-(2-adamantylidene)acetic acid

C12H16O2 — CID 2842562

IUPAC2-(2-adamantylidene)acetic acid
SMILESO=C(O)C=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H16O2/c13-12(14)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-10H,1-5H2,(H,13,14)/b11-6-
InChIKeyWBWYSPVZLQQIAX-WDZFZDKYSA-N
MW192.26 g/mol
LogP2.45
Rot. Bonds1

About 2-(2-adamantylidene)acetic acid

2-(2-adamantylidene)acetic acid (PubChem CID 2842562) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-(2-adamantylidene)acetic acid.

Molecular Properties

Compound Name2-(2-adamantylidene)acetic acid
PubChem CID2842562
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-(2-adamantylidene)acetic acid
SMILESO=C(O)C=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H16O2/c13-12(14)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-10H,1-5H2,(H,13,14)/b11-6-
InChIKeyWBWYSPVZLQQIAX-WDZFZDKYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.45
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-adamantylidene)acetic acid?
The IUPAC name of 2-(2-adamantylidene)acetic acid (CID 2842562) is 2-(2-adamantylidene)acetic acid.
What is the SMILES notation for 2-(2-adamantylidene)acetic acid?
The canonical SMILES for 2-(2-adamantylidene)acetic acid is O=C(O)C=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantylidene)acetic acid?
The InChIKey is WBWYSPVZLQQIAX-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H16O2/c13-12(14)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-10H,1-5H2,(H,13,14)/b11-6-.
What are the key properties of 2-(2-adamantylidene)acetic acid?
2-(2-adamantylidene)acetic acid has a molecular weight of 192.26 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylidene)acetic acid is sourced from PubChem (CID 2842562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).