2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C22H33ClO — CID 118674631

IUPAC2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1CC=C(Cl)C(=O)C1C
InChIInChI=1S/C22H33ClO/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-14-15-21(23)22(24)19(20)5/h8,10,12,15,19-20H,6-7,9,11,13-14H2,1-5H3/b17-10+,18-12+
InChIKeyMJPDWWRASKLGRU-VZRGJMDUSA-N
MW348.96 g/mol
LogP7.14
Rot. Bonds8

About 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 118674631) has the molecular formula C22H33ClO and a molecular weight of 348.96 g/mol. Its IUPAC name is 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID118674631
Molecular FormulaC22H33ClO
Molecular Weight348.96 g/mol
Exact Mass348.22
IUPAC Name2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1CC=C(Cl)C(=O)C1C
InChIInChI=1S/C22H33ClO/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-14-15-21(23)22(24)19(20)5/h8,10,12,15,19-20H,6-7,9,11,13-14H2,1-5H3/b17-10+,18-12+
InChIKeyMJPDWWRASKLGRU-VZRGJMDUSA-N
XLogP7.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.96
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
CID 118674734
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
2-(3,7-dimethylocta-2,6-dienyl)-3,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123323171
5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123941390
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide
CID 164597146
4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 71114015
2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopent-2-en-1-one
CID 132508959
3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597144
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 118674631) is 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1CC=C(Cl)C(=O)C1C.
What is the InChIKey of 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is MJPDWWRASKLGRU-VZRGJMDUSA-N. The full InChI is InChI=1S/C22H33ClO/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-14-15-21(23)22(24)19(20)5/h8,10,12,15,19-20H,6-7,9,11,13-14H2,1-5H3/b17-10+,18-12+.
What are the key properties of 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 348.96 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118674631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).