4-(1-adamantyl)-2-methylidenepentanoic acid

C16H24O2 — CID 66657473

IUPAC4-(1-adamantyl)-2-methylidenepentanoic acid
SMILESC=C(CC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H24O2/c1-10(15(17)18)3-11(2)16-7-12-4-13(8-16)6-14(5-12)9-16/h11-14H,1,3-9H2,2H3,(H,17,18)
InChIKeyAEMNDXXIPJZJGY-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.87
Rot. Bonds4

About 4-(1-adamantyl)-2-methylidenepentanoic acid

4-(1-adamantyl)-2-methylidenepentanoic acid (PubChem CID 66657473) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-methylidenepentanoic acid.

Molecular Properties

Compound Name4-(1-adamantyl)-2-methylidenepentanoic acid
PubChem CID66657473
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name4-(1-adamantyl)-2-methylidenepentanoic acid
SMILESC=C(CC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H24O2/c1-10(15(17)18)3-11(2)16-7-12-4-13(8-16)6-14(5-12)9-16/h11-14H,1,3-9H2,2H3,(H,17,18)
InChIKeyAEMNDXXIPJZJGY-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.87
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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Related Compounds

2-(1-adamantyl)propan-1-ol
CID 23623999
2-(1-adamantyl)propyl prop-2-enoate
CID 141274078
2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid
CID 118451204
2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid
CID 134283618
1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid
CID 23009536
4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid
CID 64896630
ethyl 3-(1-adamantyl)-3-ethoxypropanoate
CID 57132141
2-(1-adamantyl)propanedioic acid;methane
CID 158035094
1-(1-adamantyl)ethyl-trihydroxysilane
CID 69077254
2-[1-(1-adamantyl)ethylamino]propanoic acid
CID 54959577
2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid
CID 170199454
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-methylidenepentanoic acid?
The IUPAC name of 4-(1-adamantyl)-2-methylidenepentanoic acid (CID 66657473) is 4-(1-adamantyl)-2-methylidenepentanoic acid.
What is the SMILES notation for 4-(1-adamantyl)-2-methylidenepentanoic acid?
The canonical SMILES for 4-(1-adamantyl)-2-methylidenepentanoic acid is C=C(CC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 4-(1-adamantyl)-2-methylidenepentanoic acid?
The InChIKey is AEMNDXXIPJZJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-10(15(17)18)3-11(2)16-7-12-4-13(8-16)6-14(5-12)9-16/h11-14H,1,3-9H2,2H3,(H,17,18).
What are the key properties of 4-(1-adamantyl)-2-methylidenepentanoic acid?
4-(1-adamantyl)-2-methylidenepentanoic acid has a molecular weight of 248.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-methylidenepentanoic acid is sourced from PubChem (CID 66657473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).