[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C45H48O12 — CID 137454130

IUPAC[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)CC2)cc1
InChIInChI=1S/C45H48O12/c1-3-41(46)53-31-11-7-5-9-29-51-36-19-13-33(14-20-36)43(48)55-38-23-17-35(18-24-38)45(50)57-40-27-25-39(26-28-40)56-44(49)34-15-21-37(22-16-34)52-30-10-6-8-12-32-54-42(47)4-2/h3-4,13-25,27H,1-2,5-12,26,28-32H2
InChIKeyZKFNVYVUUZLAQH-UHFFFAOYSA-N
MW780.87 g/mol
LogP8.82
Rot. Bonds24

About [4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 137454130) has the molecular formula C45H48O12 and a molecular weight of 780.87 g/mol. Its IUPAC name is [4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID137454130
Molecular FormulaC45H48O12
Molecular Weight780.87 g/mol
Exact Mass780.31
IUPAC Name[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)CC2)cc1
InChIInChI=1S/C45H48O12/c1-3-41(46)53-31-11-7-5-9-29-51-36-19-13-33(14-20-36)43(48)55-38-23-17-35(18-24-38)45(50)57-40-27-25-39(26-28-40)56-44(49)34-15-21-37(22-16-34)52-30-10-6-8-12-32-54-42(47)4-2/h3-4,13-25,27H,1-2,5-12,26,28-32H2
InChIKeyZKFNVYVUUZLAQH-UHFFFAOYSA-N
XLogP8.82
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.87
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate
CID 148841931
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate
CID 137454200
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 137454130) is [4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is ZKFNVYVUUZLAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O12/c1-3-41(46)53-31-11-7-5-9-29-51-36-19-13-33(14-20-36)43(48)55-38-23-17-35(18-24-38)45(50)57-40-27-25-39(26-28-40)56-44(49)34-15-21-37(22-16-34)52-30-10-6-8-12-32-54-42(47)4-2/h3-4,13-25,27H,1-2,5-12,26,28-32H2.
What are the key properties of [4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 780.87 g/mol, XLogP of 8.82, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 137454130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).