(5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate

C26H46O3 — CID 15211980

IUPAC(5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C26H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)29-24-20-23(27)21-26(2,3)22-24/h20H,4-19,21-22H2,1-3H3
InChIKeyBPQMVVXNPVMZRA-UHFFFAOYSA-N
MW406.65 g/mol
LogP8.06
Rot. Bonds17

About (5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate

(5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate (PubChem CID 15211980) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is (5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate.

Molecular Properties

Compound Name(5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate
PubChem CID15211980
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name(5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C26H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)29-24-20-23(27)21-26(2,3)22-24/h20H,4-19,21-22H2,1-3H3
InChIKeyBPQMVVXNPVMZRA-UHFFFAOYSA-N
XLogP8.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate?
The IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate (CID 15211980) is (5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate.
What is the SMILES notation for (5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate?
The canonical SMILES for (5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of (5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate?
The InChIKey is BPQMVVXNPVMZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)29-24-20-23(27)21-26(2,3)22-24/h20H,4-19,21-22H2,1-3H3.
What are the key properties of (5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate?
(5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate has a molecular weight of 406.65 g/mol, XLogP of 8.06, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-oxocyclohexen-1-yl) octadecanoate is sourced from PubChem (CID 15211980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).