pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate

C17H28O6 — CID 59932826

IUPACpentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate
SMILESC=C(C)C(=O)OCC(CCC(=O)OCCCCC)OC(=O)CC
InChIInChI=1S/C17H28O6/c1-5-7-8-11-21-16(19)10-9-14(23-15(18)6-2)12-22-17(20)13(3)4/h14H,3,5-12H2,1-2,4H3
InChIKeyHYXGYMQXGQTGIB-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.94
Rot. Bonds12

About pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate

pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate (PubChem CID 59932826) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate.

Molecular Properties

Compound Namepentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate
PubChem CID59932826
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namepentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate
SMILESC=C(C)C(=O)OCC(CCC(=O)OCCCCC)OC(=O)CC
InChIInChI=1S/C17H28O6/c1-5-7-8-11-21-16(19)10-9-14(23-15(18)6-2)12-22-17(20)13(3)4/h14H,3,5-12H2,1-2,4H3
InChIKeyHYXGYMQXGQTGIB-UHFFFAOYSA-N
XLogP2.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.94
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

2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
2,3-di(propanoyloxy)propyl decanoate
CID 87100214

Frequently Asked Questions

What is the IUPAC name of pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate?
The IUPAC name of pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate (CID 59932826) is pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate.
What is the SMILES notation for pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate?
The canonical SMILES for pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate is C=C(C)C(=O)OCC(CCC(=O)OCCCCC)OC(=O)CC.
What is the InChIKey of pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate?
The InChIKey is HYXGYMQXGQTGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-5-7-8-11-21-16(19)10-9-14(23-15(18)6-2)12-22-17(20)13(3)4/h14H,3,5-12H2,1-2,4H3.
What are the key properties of pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate?
pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate has a molecular weight of 328.41 g/mol, XLogP of 2.94, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-(2-methylprop-2-enoyloxy)-4-propanoyloxypentanoate is sourced from PubChem (CID 59932826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).