cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate

C49H54O8 — CID 91610995

IUPACcyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate
SMILESC1CCCC1.C=C(C)C(=O)OCc1ccc(-c2ccc(-c3ccc(COC(=O)C(=C)C)cc3)cc2)cc1.C=CC(=O)OCc1ccc(OC(=O)C2CCCC2)cc1
InChIInChI=1S/C28H26O4.C16H18O4.C5H10/c1-19(2)27(29)31-17-21-5-9-23(10-6-21)25-13-15-26(16-14-25)24-11-7-22(8-12-24)18-32-28(30)20(3)4;1-2-15(17)19-11-12-7-9-14(10-8-12)20-16(18)13-5-3-4-6-13;1-2-4-5-3-1/h5-16H,1,3,17-18H2,2,4H3;2,7-10,13H,1,3-6,11H2;1-5H2
InChIKeyWWTYOVJZRNJOON-UHFFFAOYSA-N
MW770.96 g/mol
LogP11.22
Rot. Bonds13

About cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate

cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate (PubChem CID 91610995) has the molecular formula C49H54O8 and a molecular weight of 770.96 g/mol. Its IUPAC name is cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate.

Molecular Properties

Compound Namecyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate
PubChem CID91610995
Molecular FormulaC49H54O8
Molecular Weight770.96 g/mol
Exact Mass770.38
IUPAC Namecyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate
SMILESC1CCCC1.C=C(C)C(=O)OCc1ccc(-c2ccc(-c3ccc(COC(=O)C(=C)C)cc3)cc2)cc1.C=CC(=O)OCc1ccc(OC(=O)C2CCCC2)cc1
InChIInChI=1S/C28H26O4.C16H18O4.C5H10/c1-19(2)27(29)31-17-21-5-9-23(10-6-21)25-13-15-26(16-14-25)24-11-7-22(8-12-24)18-32-28(30)20(3)4;1-2-15(17)19-11-12-7-9-14(10-8-12)20-16(18)13-5-3-4-6-13;1-2-4-5-3-1/h5-16H,1,3,17-18H2,2,4H3;2,7-10,13H,1,3-6,11H2;1-5H2
InChIKeyWWTYOVJZRNJOON-UHFFFAOYSA-N
XLogP11.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 58471421
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methyl prop-2-enoate;[4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 161314193
[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 167706278
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(2-methylprop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethoxy)phenyl] 6-[4-(prop-2-enoyloxymethoxy)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethyl)phenyl] 6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate;[4-(prop-2-enoyloxymethyl)phenyl] 6-[4-(prop-2-enoyloxymethyl)phenyl]naphthalene-2-carboxylate
CID 157198874
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate
CID 89073253
[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 68642334
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenoxy]methyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219776
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628388
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655

Frequently Asked Questions

What is the IUPAC name of cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate?
The IUPAC name of cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate (CID 91610995) is cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate.
What is the SMILES notation for cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate?
The canonical SMILES for cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate is C1CCCC1.C=C(C)C(=O)OCc1ccc(-c2ccc(-c3ccc(COC(=O)C(=C)C)cc3)cc2)cc1.C=CC(=O)OCc1ccc(OC(=O)C2CCCC2)cc1.
What is the InChIKey of cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate?
The InChIKey is WWTYOVJZRNJOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4.C16H18O4.C5H10/c1-19(2)27(29)31-17-21-5-9-23(10-6-21)25-13-15-26(16-14-25)24-11-7-22(8-12-24)18-32-28(30)20(3)4;1-2-15(17)19-11-12-7-9-14(10-8-12)20-16(18)13-5-3-4-6-13;1-2-4-5-3-1/h5-16H,1,3,17-18H2,2,4H3;2,7-10,13H,1,3-6,11H2;1-5H2.
What are the key properties of cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate?
cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate has a molecular weight of 770.96 g/mol, XLogP of 11.22, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate is sourced from PubChem (CID 91610995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).