2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate

C51H62O15 — CID 18767094

IUPAC2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate
SMILESC=C(C(=O)OC)c1ccc(OCCCCCC(=O)OCC(COC(=O)CCCCCOc2ccc(C(=C)C(=O)OC)cc2)OC(=O)CCCCCOc2ccc(C(=C)C(=O)OC)cc2)cc1
InChIInChI=1S/C51H62O15/c1-36(49(55)58-4)39-19-25-42(26-20-39)61-31-13-7-10-16-46(52)64-34-45(66-48(54)18-12-9-15-33-63-44-29-23-41(24-30-44)38(3)51(57)60-6)35-65-47(53)17-11-8-14-32-62-43-27-21-40(22-28-43)37(2)50(56)59-5/h19-30,45H,1-3,7-18,31-35H2,4-6H3
InChIKeyVTJNQGNWLQKWIW-UHFFFAOYSA-N
MW915.04 g/mol
LogP8.46
Rot. Bonds32

About 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate

2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate (PubChem CID 18767094) has the molecular formula C51H62O15 and a molecular weight of 915.04 g/mol. Its IUPAC name is 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate.

Molecular Properties

Compound Name2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate
PubChem CID18767094
Molecular FormulaC51H62O15
Molecular Weight915.04 g/mol
Exact Mass914.41
IUPAC Name2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate
SMILESC=C(C(=O)OC)c1ccc(OCCCCCC(=O)OCC(COC(=O)CCCCCOc2ccc(C(=C)C(=O)OC)cc2)OC(=O)CCCCCOc2ccc(C(=C)C(=O)OC)cc2)cc1
InChIInChI=1S/C51H62O15/c1-36(49(55)58-4)39-19-25-42(26-20-39)61-31-13-7-10-16-46(52)64-34-45(66-48(54)18-12-9-15-33-63-44-29-23-41(24-30-44)38(3)51(57)60-6)35-65-47(53)17-11-8-14-32-62-43-27-21-40(22-28-43)37(2)50(56)59-5/h19-30,45H,1-3,7-18,31-35H2,4-6H3
InChIKeyVTJNQGNWLQKWIW-UHFFFAOYSA-N
XLogP8.46
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.04
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate with MolForge

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Related Compounds

6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
[(2R)-2,3-di(octanoyloxy)propyl] nonadecanoate
CID 131817614
(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate
CID 165212006
1,3-di(tetradecanoyloxy)propan-2-yl icosanoate
CID 131753323
[(2R)-3-nonadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131775058
(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate
CID 165218826
[(2R)-1-tetradecanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
CID 131808559
(3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate
CID 165234807
[(2R)-3-decanoyloxy-2-pentadecanoyloxypropyl] heptadecanoate
CID 131814143
(3-henicosanoyloxy-2-tricosanoyloxypropyl) hexacosanoate
CID 165224315

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate?
The IUPAC name of 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate (CID 18767094) is 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate.
What is the SMILES notation for 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate?
The canonical SMILES for 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate is C=C(C(=O)OC)c1ccc(OCCCCCC(=O)OCC(COC(=O)CCCCCOc2ccc(C(=C)C(=O)OC)cc2)OC(=O)CCCCCOc2ccc(C(=C)C(=O)OC)cc2)cc1.
What is the InChIKey of 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate?
The InChIKey is VTJNQGNWLQKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62O15/c1-36(49(55)58-4)39-19-25-42(26-20-39)61-31-13-7-10-16-46(52)64-34-45(66-48(54)18-12-9-15-33-63-44-29-23-41(24-30-44)38(3)51(57)60-6)35-65-47(53)17-11-8-14-32-62-43-27-21-40(22-28-43)37(2)50(56)59-5/h19-30,45H,1-3,7-18,31-35H2,4-6H3.
What are the key properties of 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate?
2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate has a molecular weight of 915.04 g/mol, XLogP of 8.46, 32 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate is sourced from PubChem (CID 18767094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).