[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate

C22H38O8 — CID 153490947

IUPAC[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)CCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C22H38O8/c1-5-19(24)28-14-11-10-13-27-16-18(23)17-30-20(25)12-8-7-9-15-29-21(26)22(3,4)6-2/h5,18,23H,1,6-17H2,2-4H3
InChIKeyJUAWAWTVZFGLPE-UHFFFAOYSA-N
MW430.54 g/mol
LogP2.96
Rot. Bonds18

About [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate

[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate (PubChem CID 153490947) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
PubChem CID153490947
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)CCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C22H38O8/c1-5-19(24)28-14-11-10-13-27-16-18(23)17-30-20(25)12-8-7-9-15-29-21(26)22(3,4)6-2/h5,18,23H,1,6-17H2,2-4H3
InChIKeyJUAWAWTVZFGLPE-UHFFFAOYSA-N
XLogP2.96
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[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
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate
CID 146525602
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 122376471
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
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333
[2-hydroxy-3-[5-(2-hydroxy-3-propanoyloxypropoxy)pentoxy]propyl] propanoate
CID 160776856
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 160874032

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate?
The IUPAC name of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate (CID 153490947) is [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate.
What is the SMILES notation for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate?
The canonical SMILES for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate is C=CC(=O)OCCCCOCC(O)COC(=O)CCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate?
The InChIKey is JUAWAWTVZFGLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O8/c1-5-19(24)28-14-11-10-13-27-16-18(23)17-30-20(25)12-8-7-9-15-29-21(26)22(3,4)6-2/h5,18,23H,1,6-17H2,2-4H3.
What are the key properties of [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate?
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate has a molecular weight of 430.54 g/mol, XLogP of 2.96, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate is sourced from PubChem (CID 153490947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).