(Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid

C16H24O2 — CID 66738413

IUPAC(Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid
SMILESCC/C(=C(\C)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-3-14(10(2)15(17)18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,3-9H2,1-2H3,(H,17,18)/b14-10-
InChIKeyXXKQLGXZYXMMTM-UVTDQMKNSA-N
MW248.37 g/mol
LogP4.01
Rot. Bonds3

About (Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid

(Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid (PubChem CID 66738413) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid
PubChem CID66738413
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid
SMILESCC/C(=C(\C)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-3-14(10(2)15(17)18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,3-9H2,1-2H3,(H,17,18)/b14-10-
InChIKeyXXKQLGXZYXMMTM-UVTDQMKNSA-N
XLogP4.01
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 ≤ 54.01
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 (Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid?
The IUPAC name of (Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid (CID 66738413) is (Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid?
The canonical SMILES for (Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid is CC/C(=C(\C)C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid?
The InChIKey is XXKQLGXZYXMMTM-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-14(10(2)15(17)18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,3-9H2,1-2H3,(H,17,18)/b14-10-.
What are the key properties of (Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid?
(Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-adamantyl)-2-methylpent-2-enoic acid is sourced from PubChem (CID 66738413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).