2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate

C20H32O2 — CID 155764708

IUPAC2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate
SMILESC=CC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32O2/c1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20/h7,14-16H,2,6,8-13H2,1,3-5H3
InChIKeyLCUDTTRGJWTEOJ-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.13
Rot. Bonds5

About 2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate

2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate (PubChem CID 155764708) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate
PubChem CID155764708
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate
SMILESC=CC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32O2/c1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20/h7,14-16H,2,6,8-13H2,1,3-5H3
InChIKeyLCUDTTRGJWTEOJ-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5-Dimethyl-1-vinyl-4-hexenyl 1-adamantane-carboxylate
CID 129738566
1-(1-Acryloyloxy-1-methylethyl)adamantane
CID 11253685
(3-Ethenyl-1-adamantyl) 2-methylprop-2-enoate
CID 14439066
1-(1-Acryloyloxy-1,2-dimethylpropyl)adamantane
CID 17792846
2-(1-Adamantyl)hexan-2-yl 2-methylprop-2-enoate
CID 22090691
2-(1-Adamantyl)hexan-2-yl prop-2-enoate
CID 22090692
2-(3,5-Dimethyl-1-adamantyl)propan-2-yl prop-2-enoate
CID 22228789
1-(1-Acryloyloxy-1-methylpropyl)adamantane
CID 22650057
1-(1-Acryloyloxy-1-ethylpropyl)adamantane
CID 22650076
1,1-Bis(1-adamantyl)ethyl prop-2-enoate
CID 23450574
2-(4-Methylcyclohexyl)but-3-en-2-yl 2,2-dimethylbutanoate
CID 57721967
1-Adamantyl 3,4,4-trimethyl-2-methylidenepentanoate
CID 66623958

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate (CID 155764708) is 2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate is C=CC(C)(OC(=O)C(C)(C)CC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate?
The InChIKey is LCUDTTRGJWTEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-18(3,4)17(21)22-19(5,7-2)20-11-14-8-15(12-20)10-16(9-14)13-20/h7,14-16H,2,6,8-13H2,1,3-5H3.
What are the key properties of 2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate?
2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate has a molecular weight of 304.47 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)but-3-en-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 155764708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).