[2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate

C41H70O15 — CID 159642868

IUPAC[2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate
SMILESC=CC(=O)OCC(C)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCCCCC(=O)OCCCCCC(=O)OC(O)COCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C27H46O10.C14H24O5/c1-5-22(28)34-18-11-7-9-15-23(29)35-19-12-8-10-16-24(30)37-25(31)21-33-17-13-14-20-36-26(32)27(3,4)6-2;1-6-12(15)19-10-11(3)17-8-9-18-13(16)14(4,5)7-2/h5,25,31H,1,6-21H2,2-4H3;6,11H,1,7-10H2,2-5H3
InChIKeyMQOQYPHRAJQHMG-UHFFFAOYSA-N
MW803.00 g/mol
LogP6.12
Rot. Bonds32

About [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate

[2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 159642868) has the molecular formula C41H70O15 and a molecular weight of 803.00 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate
PubChem CID159642868
Molecular FormulaC41H70O15
Molecular Weight803.00 g/mol
Exact Mass802.47
IUPAC Name[2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate
SMILESC=CC(=O)OCC(C)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCCCCC(=O)OCCCCCC(=O)OC(O)COCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C27H46O10.C14H24O5/c1-5-22(28)34-18-11-7-9-15-23(29)35-19-12-8-10-16-24(30)37-25(31)21-33-17-13-14-20-36-26(32)27(3,4)6-2;1-6-12(15)19-10-11(3)17-8-9-18-13(16)14(4,5)7-2/h5,25,31H,1,6-21H2,2-4H3;6,11H,1,7-10H2,2-5H3
InChIKeyMQOQYPHRAJQHMG-UHFFFAOYSA-N
XLogP6.12
TPSA196.49 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.00
LogP ≤ 56.12
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
CID 153490947
2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 170541221
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
[3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate
CID 163768755
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
2-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 59264341
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
(E)-4-[1-[(E)-4-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-butoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-4-oxobut-2-enoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 88916547
2-[2-[2-(2-prop-2-enoyloxyethoxy)propoxy]propoxy]ethyl prop-2-enoate
CID 154586565
bis(prop-1-ene);2-[2-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
CID 118062251
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate (CID 159642868) is [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate is C=CC(=O)OCC(C)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCCCCC(=O)OCCCCCC(=O)OC(O)COCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is MQOQYPHRAJQHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O10.C14H24O5/c1-5-22(28)34-18-11-7-9-15-23(29)35-19-12-8-10-16-24(30)37-25(31)21-33-17-13-14-20-36-26(32)27(3,4)6-2;1-6-12(15)19-10-11(3)17-8-9-18-13(16)14(4,5)7-2/h5,25,31H,1,6-21H2,2-4H3;6,11H,1,7-10H2,2-5H3.
What are the key properties of [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate?
[2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 803.00 g/mol, XLogP of 6.12, 32 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylbutanoyloxy)butoxy]-1-hydroxyethyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate;2-(1-prop-2-enoyloxypropan-2-yloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159642868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).