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

C60H80O10 — CID 22940542

IUPAC12-[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
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2ccc(CO[C@H]3OCCO[C@@H]3OCc3ccc(-c4ccc(OCCCCCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H80O10/c1-3-57(61)65-43-23-19-15-11-7-5-9-13-17-21-41-63-55-37-33-53(34-38-55)51-29-25-49(26-30-51)47-69-59-60(68-46-45-67-59)70-48-50-27-31-52(32-28-50)54-35-39-56(40-36-54)64-42-22-18-14-10-6-8-12-16-20-24-44-66-58(62)4-2/h3-4,25-40,59-60H,1-2,5-24,41-48H2/t59-,60-/m1/s1
InChIKeyZXYJKOYICONMHB-FNSAWIKJSA-N
MW961.29 g/mol
LogP14.47
Rot. Bonds38

About 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

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 (PubChem CID 22940542) has the molecular formula C60H80O10 and a molecular weight of 961.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID22940542
Molecular FormulaC60H80O10
Molecular Weight961.29 g/mol
Exact Mass960.58
IUPAC Name12-[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
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2ccc(CO[C@H]3OCCO[C@@H]3OCc3ccc(-c4ccc(OCCCCCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H80O10/c1-3-57(61)65-43-23-19-15-11-7-5-9-13-17-21-41-63-55-37-33-53(34-38-55)51-29-25-49(26-30-51)47-69-59-60(68-46-45-67-59)70-48-50-27-31-52(32-28-50)54-35-39-56(40-36-54)64-42-22-18-14-10-6-8-12-16-20-24-44-66-58(62)4-2/h3-4,25-40,59-60H,1-2,5-24,41-48H2/t59-,60-/m1/s1
InChIKeyZXYJKOYICONMHB-FNSAWIKJSA-N
XLogP14.47
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.29
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
[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
3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate
CID 22880289
[(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
3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate
CID 70118655
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate
CID 21461577
7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate
CID 21461537
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2ccc(CO[C@H]3OCCO[C@@H]3OCc3ccc(-c4ccc(OCCCCCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is ZXYJKOYICONMHB-FNSAWIKJSA-N. The full InChI is InChI=1S/C60H80O10/c1-3-57(61)65-43-23-19-15-11-7-5-9-13-17-21-41-63-55-37-33-53(34-38-55)51-29-25-49(26-30-51)47-69-59-60(68-46-45-67-59)70-48-50-27-31-52(32-28-50)54-35-39-56(40-36-54)64-42-22-18-14-10-6-8-12-16-20-24-44-66-58(62)4-2/h3-4,25-40,59-60H,1-2,5-24,41-48H2/t59-,60-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 961.29 g/mol, XLogP of 14.47, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22940542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).