[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate

C60H76O12 — CID 57102695

IUPAC[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC3OCCOC3OC(=O)c3ccc(-c4ccc(OCCCCCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H76O12/c1-3-55(61)67-43-23-19-15-11-7-5-9-13-17-21-41-65-53-37-33-49(34-38-53)47-25-29-51(30-26-47)57(63)71-59-60(70-46-45-69-59)72-58(64)52-31-27-48(28-32-52)50-35-39-54(40-36-50)66-42-22-18-14-10-6-8-12-16-20-24-44-68-56(62)4-2/h3-4,25-40,59-60H,1-2,5-24,41-46H2
InChIKeyISDOGXHYMYLUGE-UHFFFAOYSA-N
MW989.26 g/mol
LogP13.75
Rot. Bonds36

About [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate

[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate (PubChem CID 57102695) has the molecular formula C60H76O12 and a molecular weight of 989.26 g/mol. Its IUPAC name is [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate.

Molecular Properties

Compound Name[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate
PubChem CID57102695
Molecular FormulaC60H76O12
Molecular Weight989.26 g/mol
Exact Mass988.53
IUPAC Name[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC3OCCOC3OC(=O)c3ccc(-c4ccc(OCCCCCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H76O12/c1-3-55(61)67-43-23-19-15-11-7-5-9-13-17-21-41-65-53-37-33-49(34-38-53)47-25-29-51(30-26-47)57(63)71-59-60(70-46-45-69-59)72-58(64)52-31-27-48(28-32-52)50-35-39-54(40-36-50)66-42-22-18-14-10-6-8-12-16-20-24-44-68-56(62)4-2/h3-4,25-40,59-60H,1-2,5-24,41-46H2
InChIKeyISDOGXHYMYLUGE-UHFFFAOYSA-N
XLogP13.75
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.26
LogP ≤ 513.75
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'}

Analyze [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
CID 57143193
[(2S,3S)-3-[4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 70118496
[(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 70120219
[(2S,3S)-3-[2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carbonyl]oxy-1,4-dioxan-2-yl] 2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carboxylate
CID 70117320
12-[4-[4-[[(2S,3S)-3-[[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]phenoxy]dodecyl prop-2-enoate
CID 22940542
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
[(3R,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 66690293
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate?
The IUPAC name of [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate (CID 57102695) is [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate.
What is the SMILES notation for [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate?
The canonical SMILES for [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate is C=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC3OCCOC3OC(=O)c3ccc(-c4ccc(OCCCCCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate?
The InChIKey is ISDOGXHYMYLUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76O12/c1-3-55(61)67-43-23-19-15-11-7-5-9-13-17-21-41-65-53-37-33-49(34-38-53)47-25-29-51(30-26-47)57(63)71-59-60(70-46-45-69-59)72-58(64)52-31-27-48(28-32-52)50-35-39-54(40-36-50)66-42-22-18-14-10-6-8-12-16-20-24-44-68-56(62)4-2/h3-4,25-40,59-60H,1-2,5-24,41-46H2.
What are the key properties of [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate?
[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate has a molecular weight of 989.26 g/mol, XLogP of 13.75, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate is sourced from PubChem (CID 57102695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).