1-(1-adamantyl)-2-chloropropan-1-one

C13H19ClO — CID 87401227

IUPAC1-(1-adamantyl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H19ClO/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3
InChIKeyWVKOEVCZFGMECS-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.40
Rot. Bonds2

About 1-(1-adamantyl)-2-chloropropan-1-one

1-(1-adamantyl)-2-chloropropan-1-one (PubChem CID 87401227) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-chloropropan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-2-chloropropan-1-one
PubChem CID87401227
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(1-adamantyl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H19ClO/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3
InChIKeyWVKOEVCZFGMECS-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(1-adamantyl)-2-bromopropan-1-one
CID 7058463
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl]-methylazanium
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1-(1-adamantyl)-2,2-dihydroxyethanone
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[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl]-propan-2-ylazanium
CID 7470790
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
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[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
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1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
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1-(1-adamantyl)-2-morpholin-4-ylpropan-1-one chloride
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acetic acid;adamantane-1-carboxylic acid
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1-adamantyl-(4-propan-2-ylphenyl)methanone
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1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride
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CID 53351420

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-chloropropan-1-one?
The IUPAC name of 1-(1-adamantyl)-2-chloropropan-1-one (CID 87401227) is 1-(1-adamantyl)-2-chloropropan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-2-chloropropan-1-one?
The canonical SMILES for 1-(1-adamantyl)-2-chloropropan-1-one is CC(Cl)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-chloropropan-1-one?
The InChIKey is WVKOEVCZFGMECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-chloropropan-1-one?
1-(1-adamantyl)-2-chloropropan-1-one has a molecular weight of 226.75 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-chloropropan-1-one is sourced from PubChem (CID 87401227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).