[3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate

C18H23NO3 — CID 163495824

IUPAC[3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate
SMILESC=CC(=C)C(=O)OC12CC3CC(CC(OCCC#N)(C3)C1)C2
InChIInChI=1S/C18H23NO3/c1-3-13(2)16(20)22-18-10-14-7-15(11-18)9-17(8-14,12-18)21-6-4-5-19/h3,14-15H,1-2,4,6-12H2
InChIKeyCQPOVDDYVKDNRL-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.29
Rot. Bonds6

About [3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate

[3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate (PubChem CID 163495824) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate.

Molecular Properties

Compound Name[3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate
PubChem CID163495824
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate
SMILESC=CC(=C)C(=O)OC12CC3CC(CC(OCCC#N)(C3)C1)C2
InChIInChI=1S/C18H23NO3/c1-3-13(2)16(20)22-18-10-14-7-15(11-18)9-17(8-14,12-18)21-6-4-5-19/h3,14-15H,1-2,4,6-12H2
InChIKeyCQPOVDDYVKDNRL-UHFFFAOYSA-N
XLogP3.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate?
The IUPAC name of [3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate (CID 163495824) is [3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate.
What is the SMILES notation for [3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate?
The canonical SMILES for [3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate is C=CC(=C)C(=O)OC12CC3CC(CC(OCCC#N)(C3)C1)C2.
What is the InChIKey of [3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate?
The InChIKey is CQPOVDDYVKDNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-13(2)16(20)22-18-10-14-7-15(11-18)9-17(8-14,12-18)21-6-4-5-19/h3,14-15H,1-2,4,6-12H2.
What are the key properties of [3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate?
[3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate has a molecular weight of 301.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanoethoxy)-1-adamantyl] 2-methylidenebut-3-enoate is sourced from PubChem (CID 163495824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).