2-(2-adamantylmethylidene)pent-4-enoic acid

C16H22O2 — CID 69029486

IUPAC2-(2-adamantylmethylidene)pent-4-enoic acid
SMILESC=CCC(=CC1C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C16H22O2/c1-2-3-12(16(17)18)9-15-13-5-10-4-11(7-13)8-14(15)6-10/h2,9-11,13-15H,1,3-8H2,(H,17,18)
InChIKeyCRRCXGLTLNJFMX-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.65
Rot. Bonds4

About 2-(2-adamantylmethylidene)pent-4-enoic acid

2-(2-adamantylmethylidene)pent-4-enoic acid (PubChem CID 69029486) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(2-adamantylmethylidene)pent-4-enoic acid.

Molecular Properties

Compound Name2-(2-adamantylmethylidene)pent-4-enoic acid
PubChem CID69029486
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-(2-adamantylmethylidene)pent-4-enoic acid
SMILESC=CCC(=CC1C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C16H22O2/c1-2-3-12(16(17)18)9-15-13-5-10-4-11(7-13)8-14(15)6-10/h2,9-11,13-15H,1,3-8H2,(H,17,18)
InChIKeyCRRCXGLTLNJFMX-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantylmethylidene)pent-4-enoic acid?
The IUPAC name of 2-(2-adamantylmethylidene)pent-4-enoic acid (CID 69029486) is 2-(2-adamantylmethylidene)pent-4-enoic acid.
What is the SMILES notation for 2-(2-adamantylmethylidene)pent-4-enoic acid?
The canonical SMILES for 2-(2-adamantylmethylidene)pent-4-enoic acid is C=CCC(=CC1C2CC3CC(C2)CC1C3)C(=O)O.
What is the InChIKey of 2-(2-adamantylmethylidene)pent-4-enoic acid?
The InChIKey is CRRCXGLTLNJFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-12(16(17)18)9-15-13-5-10-4-11(7-13)8-14(15)6-10/h2,9-11,13-15H,1,3-8H2,(H,17,18).
What are the key properties of 2-(2-adamantylmethylidene)pent-4-enoic acid?
2-(2-adamantylmethylidene)pent-4-enoic acid has a molecular weight of 246.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylmethylidene)pent-4-enoic acid is sourced from PubChem (CID 69029486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).