1-(3-methyl-1-adamantyl)hex-5-en-1-one

C17H26O — CID 114974744

IUPAC1-(3-methyl-1-adamantyl)hex-5-en-1-one
SMILESC=CCCCC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C17H26O/c1-3-4-5-6-15(18)17-10-13-7-14(11-17)9-16(2,8-13)12-17/h3,13-14H,1,4-12H2,2H3
InChIKeyXPHQIVCJIGYRJB-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.52
Rot. Bonds5

About 1-(3-methyl-1-adamantyl)hex-5-en-1-one

1-(3-methyl-1-adamantyl)hex-5-en-1-one (PubChem CID 114974744) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(3-methyl-1-adamantyl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(3-methyl-1-adamantyl)hex-5-en-1-one
PubChem CID114974744
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(3-methyl-1-adamantyl)hex-5-en-1-one
SMILESC=CCCCC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C17H26O/c1-3-4-5-6-15(18)17-10-13-7-14(11-17)9-16(2,8-13)12-17/h3,13-14H,1,4-12H2,2H3
InChIKeyXPHQIVCJIGYRJB-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-1-adamantyl)nonan-1-one
CID 114966838
2-ethoxy-1-(3-methyl-1-adamantyl)ethanone
CID 115782887
2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone
CID 114967613
4-methoxy-4-methyl-1-(3-methyl-1-adamantyl)pentan-1-one
CID 103024714
1-(3-methyl-1-adamantyl)oct-7-en-1-ol
CID 107012329
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
(3-methyl-1-adamantyl)-(4-methylcyclohexyl)methanone
CID 114975070
1-(1-adamantyl)pentan-1-one
CID 526927
2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone
CID 114965340
2-[(3-methyladamantane-1-carbonyl)amino]propanoic acid
CID 113402725
(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide
CID 97170508
1-(3-methyl-1-adamantyl)-N-propylhex-5-en-1-amine
CID 104986903

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-adamantyl)hex-5-en-1-one?
The IUPAC name of 1-(3-methyl-1-adamantyl)hex-5-en-1-one (CID 114974744) is 1-(3-methyl-1-adamantyl)hex-5-en-1-one.
What is the SMILES notation for 1-(3-methyl-1-adamantyl)hex-5-en-1-one?
The canonical SMILES for 1-(3-methyl-1-adamantyl)hex-5-en-1-one is C=CCCCC(=O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3-methyl-1-adamantyl)hex-5-en-1-one?
The InChIKey is XPHQIVCJIGYRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-3-4-5-6-15(18)17-10-13-7-14(11-17)9-16(2,8-13)12-17/h3,13-14H,1,4-12H2,2H3.
What are the key properties of 1-(3-methyl-1-adamantyl)hex-5-en-1-one?
1-(3-methyl-1-adamantyl)hex-5-en-1-one has a molecular weight of 246.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-adamantyl)hex-5-en-1-one is sourced from PubChem (CID 114974744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).