1-adamantyl but-3-ynoate

C14H18O2 — CID 21242153

IUPAC1-adamantyl but-3-ynoate
SMILESC#CCC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18O2/c1-2-3-13(15)16-14-7-10-4-11(8-14)6-12(5-10)9-14/h1,10-12H,3-9H2
InChIKeyWCHFHUAOBRFOMS-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.52
Rot. Bonds2

About 1-adamantyl but-3-ynoate

1-adamantyl but-3-ynoate (PubChem CID 21242153) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-adamantyl but-3-ynoate.

Molecular Properties

Compound Name1-adamantyl but-3-ynoate
PubChem CID21242153
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-adamantyl but-3-ynoate
SMILESC#CCC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18O2/c1-2-3-13(15)16-14-7-10-4-11(8-14)6-12(5-10)9-14/h1,10-12H,3-9H2
InChIKeyWCHFHUAOBRFOMS-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
CID 146575447
1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 10947715
1-prop-2-ynoxyadamantane
CID 10420045
1-adamantyl amino carbonate
CID 69008372
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl 2,2-difluoroacetate
CID 58225853
[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate
CID 122387076
1-adamantyl undec-10-enoate
CID 139900272
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
1-adamantyl 3-oxooctadecanoate
CID 175526867
1-adamantyl 2-aminoprop-2-enoate
CID 159464561

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl but-3-ynoate?
The IUPAC name of 1-adamantyl but-3-ynoate (CID 21242153) is 1-adamantyl but-3-ynoate.
What is the SMILES notation for 1-adamantyl but-3-ynoate?
The canonical SMILES for 1-adamantyl but-3-ynoate is C#CCC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl but-3-ynoate?
The InChIKey is WCHFHUAOBRFOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-13(15)16-14-7-10-4-11(8-14)6-12(5-10)9-14/h1,10-12H,3-9H2.
What are the key properties of 1-adamantyl but-3-ynoate?
1-adamantyl but-3-ynoate has a molecular weight of 218.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl but-3-ynoate is sourced from PubChem (CID 21242153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).