(5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate

C17H26O2 — CID 91511318

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2=CCC=CC2)C1
InChIInChI=1S/C17H26O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-5,8,12-13,15-16H,6-7,9-11H2,1-3H3
InChIKeyPUGLDKCCNQUKON-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate (PubChem CID 91511318) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate
PubChem CID91511318
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2=CCC=CC2)C1
InChIInChI=1S/C17H26O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-5,8,12-13,15-16H,6-7,9-11H2,1-3H3
InChIKeyPUGLDKCCNQUKON-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate (CID 91511318) is (5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2=CCC=CC2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is PUGLDKCCNQUKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-5,8,12-13,15-16H,6-7,9-11H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 91511318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).