3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one

C24H39ClO2 — CID 130320716

IUPAC3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=C(OCC/C=C/CC/C=C/CCCCCCCCl)CCC(C)(C)C1=O
InChIInChI=1S/C24H39ClO2/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/h4,6,12,14H,5,7-11,13,15-20H2,1-3H3/b6-4+,14-12+
InChIKeyIKHYIVBPAULSHI-LZUOLKHISA-N
MW395.03 g/mol
LogP7.53
Rot. Bonds14

About 3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one

3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 130320716) has the molecular formula C24H39ClO2 and a molecular weight of 395.03 g/mol. Its IUPAC name is 3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one
PubChem CID130320716
Molecular FormulaC24H39ClO2
Molecular Weight395.03 g/mol
Exact Mass394.26
IUPAC Name3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=C(OCC/C=C/CC/C=C/CCCCCCCCl)CCC(C)(C)C1=O
InChIInChI=1S/C24H39ClO2/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/h4,6,12,14H,5,7-11,13,15-20H2,1-3H3/b6-4+,14-12+
InChIKeyIKHYIVBPAULSHI-LZUOLKHISA-N
XLogP7.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.03
LogP ≤ 57.53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one (CID 130320716) is 3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one is CC1=C(OCC/C=C/CC/C=C/CCCCCCCCl)CCC(C)(C)C1=O.
What is the InChIKey of 3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is IKHYIVBPAULSHI-LZUOLKHISA-N. The full InChI is InChI=1S/C24H39ClO2/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/h4,6,12,14H,5,7-11,13,15-20H2,1-3H3/b6-4+,14-12+.
What are the key properties of 3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one?
3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 395.03 g/mol, XLogP of 7.53, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 130320716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).