5-methylhex-3-ynyl 2-(1-adamantyl)acetate

C19H28O2 — CID 171725791

IUPAC5-methylhex-3-ynyl 2-(1-adamantyl)acetate
SMILESCC(C)C#CCCOC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28O2/c1-14(2)5-3-4-6-21-18(20)13-19-10-15-7-16(11-19)9-17(8-15)12-19/h14-17H,4,6-13H2,1-2H3
InChIKeyZBNZTGMQVMGDFS-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.19
Rot. Bonds4

About 5-methylhex-3-ynyl 2-(1-adamantyl)acetate

5-methylhex-3-ynyl 2-(1-adamantyl)acetate (PubChem CID 171725791) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 5-methylhex-3-ynyl 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name5-methylhex-3-ynyl 2-(1-adamantyl)acetate
PubChem CID171725791
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name5-methylhex-3-ynyl 2-(1-adamantyl)acetate
SMILESCC(C)C#CCCOC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28O2/c1-14(2)5-3-4-6-21-18(20)13-19-10-15-7-16(11-19)9-17(8-15)12-19/h14-17H,4,6-13H2,1-2H3
InChIKeyZBNZTGMQVMGDFS-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-methyldecyl 2-(1-bicyclo[1.1.1]pentanyl)acetate
CID 170937784
2-(diethylamino)ethyl 2-(1-adamantyl)acetate;iodoethane
CID 23620960
2-[2-[3-[2-[2-(dimethylazaniumyl)ethoxy]-2-oxoethyl]-1-adamantyl]acetyl]oxyethyl-dimethylazanium
CID 4288274
1-(1-adamantyl)propan-2-one;methane
CID 157057031
2-bromoethyl 2-(3-methyl-1-adamantyl)acetate
CID 15124082
(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
CID 51885616
bis[2-(1-adamantyl)ethyl] butanedioate
CID 91715234
dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate
CID 101013792
(2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate
CID 159232362
2-(1-adamantyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79030779
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate
CID 162029789

Frequently Asked Questions

What is the IUPAC name of 5-methylhex-3-ynyl 2-(1-adamantyl)acetate?
The IUPAC name of 5-methylhex-3-ynyl 2-(1-adamantyl)acetate (CID 171725791) is 5-methylhex-3-ynyl 2-(1-adamantyl)acetate.
What is the SMILES notation for 5-methylhex-3-ynyl 2-(1-adamantyl)acetate?
The canonical SMILES for 5-methylhex-3-ynyl 2-(1-adamantyl)acetate is CC(C)C#CCCOC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-methylhex-3-ynyl 2-(1-adamantyl)acetate?
The InChIKey is ZBNZTGMQVMGDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-14(2)5-3-4-6-21-18(20)13-19-10-15-7-16(11-19)9-17(8-15)12-19/h14-17H,4,6-13H2,1-2H3.
What are the key properties of 5-methylhex-3-ynyl 2-(1-adamantyl)acetate?
5-methylhex-3-ynyl 2-(1-adamantyl)acetate has a molecular weight of 288.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-3-ynyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 171725791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).