5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid

C17H26O2 — CID 66705990

IUPAC5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid
SMILESCC(=CC(C)CC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C17H26O2/c1-11(3-12(2)16(18)19)7-17-8-13-4-14(9-17)6-15(5-13)10-17/h3,11,13-15H,4-10H2,1-2H3,(H,18,19)
InChIKeyKKGWHKSDUPQOOH-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.26
Rot. Bonds4

About 5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid

5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid (PubChem CID 66705990) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid
PubChem CID66705990
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid
SMILESCC(=CC(C)CC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C17H26O2/c1-11(3-12(2)16(18)19)7-17-8-13-4-14(9-17)6-15(5-13)10-17/h3,11,13-15H,4-10H2,1-2H3,(H,18,19)
InChIKeyKKGWHKSDUPQOOH-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.26
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 5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid?
The IUPAC name of 5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid (CID 66705990) is 5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid.
What is the SMILES notation for 5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid?
The canonical SMILES for 5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid is CC(=CC(C)CC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid?
The InChIKey is KKGWHKSDUPQOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-11(3-12(2)16(18)19)7-17-8-13-4-14(9-17)6-15(5-13)10-17/h3,11,13-15H,4-10H2,1-2H3,(H,18,19).
What are the key properties of 5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid?
5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-2,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 66705990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).