[1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate

C22H29ClO8 — CID 140510055

IUPAC[1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)(OC(=O)C(=C)C)C(CCCC)(OC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C22H29ClO8/c1-10-11-12-21(28-17(24)13(2)3,29-18(25)14(4)5)22(23,30-19(26)15(6)7)31-20(27)16(8)9/h2,4,6,8,10-12H2,1,3,5,7,9H3
InChIKeyDROIHJKALLROOL-UHFFFAOYSA-N
MW456.92 g/mol
LogP4.24
Rot. Bonds12

About [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate

[1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate (PubChem CID 140510055) has the molecular formula C22H29ClO8 and a molecular weight of 456.92 g/mol. Its IUPAC name is [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate
PubChem CID140510055
Molecular FormulaC22H29ClO8
Molecular Weight456.92 g/mol
Exact Mass456.16
IUPAC Name[1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)(OC(=O)C(=C)C)C(CCCC)(OC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C22H29ClO8/c1-10-11-12-21(28-17(24)13(2)3,29-18(25)14(4)5)22(23,30-19(26)15(6)7)31-20(27)16(8)9/h2,4,6,8,10-12H2,1,3,5,7,9H3
InChIKeyDROIHJKALLROOL-UHFFFAOYSA-N
XLogP4.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
(1-amino-2-methyl-1-oxohexan-2-yl) 2-methylprop-2-enoate
CID 174478502
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
11-fluorodocosan-11-yl 2-methylprop-2-enoate
CID 88638006
[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 140807532
[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 142740375
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate
CID 140807533
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914
4-prop-2-enoyloxyoctan-4-yl 2-methylprop-2-enoate
CID 141057446

Frequently Asked Questions

What is the IUPAC name of [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate (CID 140510055) is [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(Cl)(OC(=O)C(=C)C)C(CCCC)(OC(=O)C(=C)C)OC(=O)C(=C)C.
What is the InChIKey of [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate?
The InChIKey is DROIHJKALLROOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClO8/c1-10-11-12-21(28-17(24)13(2)3,29-18(25)14(4)5)22(23,30-19(26)15(6)7)31-20(27)16(8)9/h2,4,6,8,10-12H2,1,3,5,7,9H3.
What are the key properties of [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate?
[1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate has a molecular weight of 456.92 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 140510055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).