(5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C29H44O5 — CID 6477988

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)/C=C2/C3C=CC(O3)C2C(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C29H44O5/c1-16(2)20-9-7-18(5)13-25(20)33-27(30)15-22-23-11-12-24(32-23)28(22)29(31)34-26-14-19(6)8-10-21(26)17(3)4/h11-12,15-21,23-26,28H,7-10,13-14H2,1-6H3/b22-15-
InChIKeyLFRMIUNYOKFGNU-JCMHNJIXSA-N
MW472.67 g/mol
LogP5.87
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 6477988) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID6477988
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)/C=C2/C3C=CC(O3)C2C(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C29H44O5/c1-16(2)20-9-7-18(5)13-25(20)33-27(30)15-22-23-11-12-24(32-23)28(22)29(31)34-26-14-19(6)8-10-21(26)17(3)4/h11-12,15-21,23-26,28H,7-10,13-14H2,1-6H3/b22-15-
InChIKeyLFRMIUNYOKFGNU-JCMHNJIXSA-N
XLogP5.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 6477988) is (5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)/C=C2/C3C=CC(O3)C2C(=O)OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LFRMIUNYOKFGNU-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H44O5/c1-16(2)20-9-7-18(5)13-25(20)33-27(30)15-22-23-11-12-24(32-23)28(22)29(31)34-26-14-19(6)8-10-21(26)17(3)4/h11-12,15-21,23-26,28H,7-10,13-14H2,1-6H3/b22-15-.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (3E)-3-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethylidene]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 6477988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).