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

C24H43ClO2 — CID 130268518

IUPAC3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=C(OCCCCCCCCCCCCCCCCl)CCC(C)(C)C1=O
InChIInChI=1S/C24H43ClO2/c1-21-22(17-18-24(2,3)23(21)26)27-20-16-14-12-10-8-6-4-5-7-9-11-13-15-19-25/h4-20H2,1-3H3
InChIKeyIZLOBVJSVLTFOE-UHFFFAOYSA-N
MW399.06 g/mol
LogP7.98
Rot. Bonds16

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

3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 130268518) has the molecular formula C24H43ClO2 and a molecular weight of 399.06 g/mol. Its IUPAC name is 3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one
PubChem CID130268518
Molecular FormulaC24H43ClO2
Molecular Weight399.06 g/mol
Exact Mass398.30
IUPAC Name3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=C(OCCCCCCCCCCCCCCCCl)CCC(C)(C)C1=O
InChIInChI=1S/C24H43ClO2/c1-21-22(17-18-24(2,3)23(21)26)27-20-16-14-12-10-8-6-4-5-7-9-11-13-15-19-25/h4-20H2,1-3H3
InChIKeyIZLOBVJSVLTFOE-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.06
LogP ≤ 57.98
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)-2,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one (CID 130268518) is 3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one is CC1=C(OCCCCCCCCCCCCCCCCl)CCC(C)(C)C1=O.
What is the InChIKey of 3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is IZLOBVJSVLTFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43ClO2/c1-21-22(17-18-24(2,3)23(21)26)27-20-16-14-12-10-8-6-4-5-7-9-11-13-15-19-25/h4-20H2,1-3H3.
What are the key properties of 3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one?
3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 399.06 g/mol, XLogP of 7.98, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 130268518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).