6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)

C20H35ClO8 — CID 86748899

IUPAC6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OCCCCCCCl.OCCO
InChIInChI=1S/C10H17ClO2.2C4H6O2.C2H6O2/c1-9(2)10(12)13-8-6-4-3-5-7-11;2*1-3(2)4(5)6;3-1-2-4/h1,3-8H2,2H3;2*1H2,2H3,(H,5,6);3-4H,1-2H2
InChIKeyISYJBRDZCLFIAN-UHFFFAOYSA-N
MW438.95 g/mol
LogP3.17
Rot. Bonds10

About 6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)

6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid) (PubChem CID 86748899) has the molecular formula C20H35ClO8 and a molecular weight of 438.95 g/mol. Its IUPAC name is 6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
PubChem CID86748899
Molecular FormulaC20H35ClO8
Molecular Weight438.95 g/mol
Exact Mass438.20
IUPAC Name6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OCCCCCCCl.OCCO
InChIInChI=1S/C10H17ClO2.2C4H6O2.C2H6O2/c1-9(2)10(12)13-8-6-4-3-5-7-11;2*1-3(2)4(5)6;3-1-2-4/h1,3-8H2,2H3;2*1H2,2H3,(H,5,6);3-4H,1-2H2
InChIKeyISYJBRDZCLFIAN-UHFFFAOYSA-N
XLogP3.17
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.17
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate
CID 20811190
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyl 2-methylprop-2-enoate
CID 87263491
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of 6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid) (CID 86748899) is 6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for 6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for 6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OCCCCCCCl.OCCO.
What is the InChIKey of 6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)?
The InChIKey is ISYJBRDZCLFIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO2.2C4H6O2.C2H6O2/c1-9(2)10(12)13-8-6-4-3-5-7-11;2*1-3(2)4(5)6;3-1-2-4/h1,3-8H2,2H3;2*1H2,2H3,(H,5,6);3-4H,1-2H2.
What are the key properties of 6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)?
6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid) has a molecular weight of 438.95 g/mol, XLogP of 3.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 86748899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).