6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate

C32H30O6 — CID 123161825

IUPAC6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
SMILESC=CC(=O)OCCC=CCCOC(=O)c1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C32H30O6/c1-4-30(33)36-21-7-5-6-8-22-37-32(35)28-15-13-26(14-16-28)24-9-11-25(12-10-24)27-17-19-29(20-18-27)38-31(34)23(2)3/h4-6,9-20H,1-2,7-8,21-22H2,3H3
InChIKeyNAVCNOATDQZHRU-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.72
Rot. Bonds12

About 6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate

6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate (PubChem CID 123161825) has the molecular formula C32H30O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate.

Molecular Properties

Compound Name6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
PubChem CID123161825
Molecular FormulaC32H30O6
Molecular Weight510.59 g/mol
Exact Mass510.20
IUPAC Name6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
SMILESC=CC(=O)OCCC=CCCOC(=O)c1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C32H30O6/c1-4-30(33)36-21-7-5-6-8-22-37-32(35)28-15-13-26(14-16-28)24-9-11-25(12-10-24)27-17-19-29(20-18-27)38-31(34)23(2)3/h4-6,9-20H,1-2,7-8,21-22H2,3H3
InChIKeyNAVCNOATDQZHRU-UHFFFAOYSA-N
XLogP6.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;bis(2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate);[4-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate;2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate;(4-prop-2-enoyloxyphenyl) 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 161020570
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 155219793
[4-[4-[[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628430
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 167376051
[4-[4-[4-(1-prop-2-enoyloxypropan-2-yl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628427
[4-[3-[3,5-bis(2-prop-2-enoyloxyethoxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118907751
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate?
The IUPAC name of 6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate (CID 123161825) is 6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate.
What is the SMILES notation for 6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate?
The canonical SMILES for 6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate is C=CC(=O)OCCC=CCCOC(=O)c1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1.
What is the InChIKey of 6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate?
The InChIKey is NAVCNOATDQZHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O6/c1-4-30(33)36-21-7-5-6-8-22-37-32(35)28-15-13-26(14-16-28)24-9-11-25(12-10-24)27-17-19-29(20-18-27)38-31(34)23(2)3/h4-6,9-20H,1-2,7-8,21-22H2,3H3.
What are the key properties of 6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate?
6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate has a molecular weight of 510.59 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate is sourced from PubChem (CID 123161825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).