(5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate

C32H46Cl4O6 — CID 88605624

IUPAC(5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate
SMILESCCCCCC(=O)C1C(C)(C)C=C(C(=O)OOC(=O)C2=CC(C)(C)C(C(=O)CCCCC)C(C)(Cl)C2Cl)C(Cl)C1(C)Cl
InChIInChI=1S/C32H46Cl4O6/c1-9-11-13-15-21(37)23-29(3,4)17-19(25(33)31(23,7)35)27(39)41-42-28(40)20-18-30(5,6)24(32(8,36)26(20)34)22(38)16-14-12-10-2/h17-18,23-26H,9-16H2,1-8H3
InChIKeyOTVNGIGBCCCMQG-UHFFFAOYSA-N
MW668.53 g/mol
LogP8.66
Rot. Bonds12

About (5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate

(5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate (PubChem CID 88605624) has the molecular formula C32H46Cl4O6 and a molecular weight of 668.53 g/mol. Its IUPAC name is (5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate.

Molecular Properties

Compound Name(5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate
PubChem CID88605624
Molecular FormulaC32H46Cl4O6
Molecular Weight668.53 g/mol
Exact Mass666.20
IUPAC Name(5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate
SMILESCCCCCC(=O)C1C(C)(C)C=C(C(=O)OOC(=O)C2=CC(C)(C)C(C(=O)CCCCC)C(C)(Cl)C2Cl)C(Cl)C1(C)Cl
InChIInChI=1S/C32H46Cl4O6/c1-9-11-13-15-21(37)23-29(3,4)17-19(25(33)31(23,7)35)27(39)41-42-28(40)20-18-30(5,6)24(32(8,36)26(20)34)22(38)16-14-12-10-2/h17-18,23-26H,9-16H2,1-8H3
InChIKeyOTVNGIGBCCCMQG-UHFFFAOYSA-N
XLogP8.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.53
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione
CID 98392613
octanoyl tridecaneperoxoate
CID 141014591
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
4-hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 68544123
2-chloroethyl heptadecanoate
CID 527774
dichloromethane;ethyl nonanoate;methanol
CID 87514149
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one
CID 123388577
1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one
CID 54432084
decanoic acid;dichloromethane
CID 158392247
benzene;hexanoyl chloride
CID 174698331

Frequently Asked Questions

What is the IUPAC name of (5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate?
The IUPAC name of (5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate (CID 88605624) is (5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate.
What is the SMILES notation for (5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate?
The canonical SMILES for (5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate is CCCCCC(=O)C1C(C)(C)C=C(C(=O)OOC(=O)C2=CC(C)(C)C(C(=O)CCCCC)C(C)(Cl)C2Cl)C(Cl)C1(C)Cl.
What is the InChIKey of (5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate?
The InChIKey is OTVNGIGBCCCMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46Cl4O6/c1-9-11-13-15-21(37)23-29(3,4)17-19(25(33)31(23,7)35)27(39)41-42-28(40)20-18-30(5,6)24(32(8,36)26(20)34)22(38)16-14-12-10-2/h17-18,23-26H,9-16H2,1-8H3.
What are the key properties of (5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate?
(5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate has a molecular weight of 668.53 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carbonyl) 5,6-dichloro-4-hexanoyl-3,3,5-trimethylcyclohexene-1-carboperoxoate is sourced from PubChem (CID 88605624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).