hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate

C18H30O6 — CID 21344064

IUPAChexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCC(CC(=O)OCCCCCC)OC(=O)CCC
InChIInChI=1S/C18H30O6/c1-5-7-8-9-11-22-17(20)12-15(24-16(19)10-6-2)13-23-18(21)14(3)4/h15H,3,5-13H2,1-2,4H3
InChIKeyZXDPIGJNESBIJP-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.33
Rot. Bonds13

About hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate

hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 21344064) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Namehexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID21344064
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Namehexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCC(CC(=O)OCCCCCC)OC(=O)CCC
InChIInChI=1S/C18H30O6/c1-5-7-8-9-11-22-17(20)12-15(24-16(19)10-6-2)13-23-18(21)14(3)4/h15H,3,5-13H2,1-2,4H3
InChIKeyZXDPIGJNESBIJP-UHFFFAOYSA-N
XLogP3.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Cyclohexyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 70601226
2-[4-[2-(2-Methylprop-2-enoyloxy)ethoxy]cyclohexyl]oxyethyl 2-methylprop-2-enoate
CID 14692691
Octan-3-yl 2-(acetyloxymethyl)prop-2-enoate
CID 17815372
2-(2-Methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 17825559
Cyclohexyl 2-(2-propan-2-yloxycarbonylprop-2-enoxymethyl)prop-2-enoate
CID 18962668
Methyl 2-(2-cyclohexyloxycarbonylprop-2-enoxymethyl)prop-2-enoate
CID 19795054
[3-[6-[3-(2-Methylprop-2-enoyloxy)propanoyloxy]hexoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20380471
1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 20643833
1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 20643903
[5-Methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
CID 20708510
1-[1-(1-Hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 21421563
Cyclohexyl 4-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate
CID 21863763

Frequently Asked Questions

What is the IUPAC name of hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate (CID 21344064) is hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCC(CC(=O)OCCCCCC)OC(=O)CCC.
What is the InChIKey of hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is ZXDPIGJNESBIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-5-7-8-9-11-22-17(20)12-15(24-16(19)10-6-2)13-23-18(21)14(3)4/h15H,3,5-13H2,1-2,4H3.
What are the key properties of hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate?
hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 342.43 g/mol, XLogP of 3.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-butanoyloxy-4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 21344064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).