[2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate

C25H34O4 — CID 89030211

IUPAC[2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate
SMILESC=CC(=O)OC1=CC(C(=O)OC2(C3CCC(C)CC3)C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C25H34O4/c1-3-23(26)28-22-13-18(14-22)24(27)29-25(19-6-4-15(2)5-7-19)20-9-16-8-17(11-20)12-21(25)10-16/h3,13,15-21H,1,4-12,14H2,2H3
InChIKeyAQDDEFNZNFUXOX-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.18
Rot. Bonds5

About [2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate

[2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate (PubChem CID 89030211) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate
PubChem CID89030211
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate
SMILESC=CC(=O)OC1=CC(C(=O)OC2(C3CCC(C)CC3)C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C25H34O4/c1-3-23(26)28-22-13-18(14-22)24(27)29-25(19-6-4-15(2)5-7-19)20-9-16-8-17(11-20)12-21(25)10-16/h3,13,15-21H,1,4-12,14H2,2H3
InChIKeyAQDDEFNZNFUXOX-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate?
The IUPAC name of [2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate (CID 89030211) is [2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate.
What is the SMILES notation for [2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate?
The canonical SMILES for [2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate is C=CC(=O)OC1=CC(C(=O)OC2(C3CCC(C)CC3)C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of [2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate?
The InChIKey is AQDDEFNZNFUXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-3-23(26)28-22-13-18(14-22)24(27)29-25(19-6-4-15(2)5-7-19)20-9-16-8-17(11-20)12-21(25)10-16/h3,13,15-21H,1,4-12,14H2,2H3.
What are the key properties of [2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate?
[2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate has a molecular weight of 398.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylcyclohexyl)-2-adamantyl] 3-prop-2-enoyloxycyclobut-2-ene-1-carboxylate is sourced from PubChem (CID 89030211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).