2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate

C23H40O4 — CID 123929277

IUPAC2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate
SMILESC=CC(C)(C)C(=O)C(=O)OC(C)(C)C1CCC(C)(OC(C)(C)C(C)C)CC1
InChIInChI=1S/C23H40O4/c1-11-20(4,5)18(24)19(25)26-22(8,9)17-12-14-23(10,15-13-17)27-21(6,7)16(2)3/h11,16-17H,1,12-15H2,2-10H3
InChIKeyDONLRHKCAIATNA-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.49
Rot. Bonds8

About 2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate

2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate (PubChem CID 123929277) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate.

Molecular Properties

Compound Name2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate
PubChem CID123929277
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate
SMILESC=CC(C)(C)C(=O)C(=O)OC(C)(C)C1CCC(C)(OC(C)(C)C(C)C)CC1
InChIInChI=1S/C23H40O4/c1-11-20(4,5)18(24)19(25)26-22(8,9)17-12-14-23(10,15-13-17)27-21(6,7)16(2)3/h11,16-17H,1,12-15H2,2-10H3
InChIKeyDONLRHKCAIATNA-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate?
The IUPAC name of 2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate (CID 123929277) is 2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate.
What is the SMILES notation for 2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate?
The canonical SMILES for 2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate is C=CC(C)(C)C(=O)C(=O)OC(C)(C)C1CCC(C)(OC(C)(C)C(C)C)CC1.
What is the InChIKey of 2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate?
The InChIKey is DONLRHKCAIATNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-11-20(4,5)18(24)19(25)26-22(8,9)17-12-14-23(10,15-13-17)27-21(6,7)16(2)3/h11,16-17H,1,12-15H2,2-10H3.
What are the key properties of 2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate?
2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate has a molecular weight of 380.57 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylbutan-2-yloxy)-4-methylcyclohexyl]propan-2-yl 3,3-dimethyl-2-oxopent-4-enoate is sourced from PubChem (CID 123929277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).