3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one

C25H45ClO2 — CID 130268522

IUPAC3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one
SMILESCCC1(C)CCC(OCCCCCCCCCCCCCCCCl)=C(C)C1=O
InChIInChI=1S/C25H45ClO2/c1-4-25(3)19-18-23(22(2)24(25)27)28-21-17-15-13-11-9-7-5-6-8-10-12-14-16-20-26/h4-21H2,1-3H3
InChIKeyRZCPRIQZWMBXLF-UHFFFAOYSA-N
MW413.09 g/mol
LogP8.37
Rot. Bonds17

About 3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one

3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one (PubChem CID 130268522) has the molecular formula C25H45ClO2 and a molecular weight of 413.09 g/mol. Its IUPAC name is 3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one
PubChem CID130268522
Molecular FormulaC25H45ClO2
Molecular Weight413.09 g/mol
Exact Mass412.31
IUPAC Name3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one
SMILESCCC1(C)CCC(OCCCCCCCCCCCCCCCCl)=C(C)C1=O
InChIInChI=1S/C25H45ClO2/c1-4-25(3)19-18-23(22(2)24(25)27)28-21-17-15-13-11-9-7-5-6-8-10-12-14-16-20-26/h4-21H2,1-3H3
InChIKeyRZCPRIQZWMBXLF-UHFFFAOYSA-N
XLogP8.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.09
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one (CID 130268522) is 3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one is CCC1(C)CCC(OCCCCCCCCCCCCCCCCl)=C(C)C1=O.
What is the InChIKey of 3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one?
The InChIKey is RZCPRIQZWMBXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45ClO2/c1-4-25(3)19-18-23(22(2)24(25)27)28-21-17-15-13-11-9-7-5-6-8-10-12-14-16-20-26/h4-21H2,1-3H3.
What are the key properties of 3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one?
3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one has a molecular weight of 413.09 g/mol, XLogP of 8.37, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 130268522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).