[3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

C28H34O4 — CID 4861784

IUPAC[3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C2(C(=O)Oc3cccc(OC(=O)C45CCC(C4)C(C)(C)C5=C)c3)CCC(C2)C1(C)C
InChIInChI=1S/C28H34O4/c1-17-25(3,4)19-10-12-27(17,15-19)23(29)31-21-8-7-9-22(14-21)32-24(30)28-13-11-20(16-28)26(5,6)18(28)2/h7-9,14,19-20H,1-2,10-13,15-16H2,3-6H3
InChIKeyXMIXRQKGAGCYHZ-UHFFFAOYSA-N
MW434.58 g/mol
LogP6.26
Rot. Bonds4

About [3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

[3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861784) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is [3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861784
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name[3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C2(C(=O)Oc3cccc(OC(=O)C45CCC(C4)C(C)(C)C5=C)c3)CCC(C2)C1(C)C
InChIInChI=1S/C28H34O4/c1-17-25(3,4)19-10-12-27(17,15-19)23(29)31-21-8-7-9-22(14-21)32-24(30)28-13-11-20(16-28)26(5,6)18(28)2/h7-9,14,19-20H,1-2,10-13,15-16H2,3-6H3
InChIKeyXMIXRQKGAGCYHZ-UHFFFAOYSA-N
XLogP6.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate (CID 4861784) is [3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate is C=C1C2(C(=O)Oc3cccc(OC(=O)C45CCC(C4)C(C)(C)C5=C)c3)CCC(C2)C1(C)C.
What is the InChIKey of [3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is XMIXRQKGAGCYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4/c1-17-25(3,4)19-10-12-27(17,15-19)23(29)31-21-8-7-9-22(14-21)32-24(30)28-13-11-20(16-28)26(5,6)18(28)2/h7-9,14,19-20H,1-2,10-13,15-16H2,3-6H3.
What are the key properties of [3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
[3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).