1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate

C24H26O6 — CID 70639945

IUPAC1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)c1ccc(C2=CC=CCC2)cc1
InChIInChI=1S/C24H26O6/c1-16(2)22(25)28-14-21(15-29-23(26)17(3)4)30-24(27)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-6,8,10-13,21H,1,3,7,9,14-15H2,2,4H3
InChIKeyKZRNVOGHIRCQLB-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.18
Rot. Bonds9

About 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate

1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate (PubChem CID 70639945) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate.

Molecular Properties

Compound Name1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate
PubChem CID70639945
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)c1ccc(C2=CC=CCC2)cc1
InChIInChI=1S/C24H26O6/c1-16(2)22(25)28-14-21(15-29-23(26)17(3)4)30-24(27)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-6,8,10-13,21H,1,3,7,9,14-15H2,2,4H3
InChIKeyKZRNVOGHIRCQLB-UHFFFAOYSA-N
XLogP4.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate
CID 58004905
[1-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)oxy-3-prop-2-enoxypropan-2-yl] 2-methylprop-2-enoate
CID 89268647
[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate
CID 130395115
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
[2-[4-(4-methoxyphenyl)phenoxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 155443167
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
CID 177277344
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate?
The IUPAC name of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate (CID 70639945) is 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate.
What is the SMILES notation for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate?
The canonical SMILES for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)c1ccc(C2=CC=CCC2)cc1.
What is the InChIKey of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate?
The InChIKey is KZRNVOGHIRCQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-16(2)22(25)28-14-21(15-29-23(26)17(3)4)30-24(27)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-6,8,10-13,21H,1,3,7,9,14-15H2,2,4H3.
What are the key properties of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate?
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate has a molecular weight of 410.47 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate is sourced from PubChem (CID 70639945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).