2-methylpropyl 3,4-di(propanoyloxy)butanoate

C14H24O6 — CID 139957342

IUPAC2-methylpropyl 3,4-di(propanoyloxy)butanoate
SMILESCCC(=O)OCC(CC(=O)OCC(C)C)OC(=O)CC
InChIInChI=1S/C14H24O6/c1-5-12(15)19-9-11(20-13(16)6-2)7-14(17)18-8-10(3)4/h10-11H,5-9H2,1-4H3
InChIKeyLTZMPBDMVXCUCV-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.85
Rot. Bonds9

About 2-methylpropyl 3,4-di(propanoyloxy)butanoate

2-methylpropyl 3,4-di(propanoyloxy)butanoate (PubChem CID 139957342) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-methylpropyl 3,4-di(propanoyloxy)butanoate.

Molecular Properties

Compound Name2-methylpropyl 3,4-di(propanoyloxy)butanoate
PubChem CID139957342
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name2-methylpropyl 3,4-di(propanoyloxy)butanoate
SMILESCCC(=O)OCC(CC(=O)OCC(C)C)OC(=O)CC
InChIInChI=1S/C14H24O6/c1-5-12(15)19-9-11(20-13(16)6-2)7-14(17)18-8-10(3)4/h10-11H,5-9H2,1-4H3
InChIKeyLTZMPBDMVXCUCV-UHFFFAOYSA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
3-methylbutyl propanoate;(4-methyl-2-propanoyloxypentyl) propanoate
CID 162076358
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
2,3-di(propanoyloxy)propyl decanoate
CID 87100214
2,3-di(propanoyloxy)propyl hex-3-enoate
CID 123578202
[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
CID 10913266
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
1,3-di(propanoyloxy)propan-2-yl tetradecanoate
CID 87248949

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3,4-di(propanoyloxy)butanoate?
The IUPAC name of 2-methylpropyl 3,4-di(propanoyloxy)butanoate (CID 139957342) is 2-methylpropyl 3,4-di(propanoyloxy)butanoate.
What is the SMILES notation for 2-methylpropyl 3,4-di(propanoyloxy)butanoate?
The canonical SMILES for 2-methylpropyl 3,4-di(propanoyloxy)butanoate is CCC(=O)OCC(CC(=O)OCC(C)C)OC(=O)CC.
What is the InChIKey of 2-methylpropyl 3,4-di(propanoyloxy)butanoate?
The InChIKey is LTZMPBDMVXCUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-5-12(15)19-9-11(20-13(16)6-2)7-14(17)18-8-10(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-methylpropyl 3,4-di(propanoyloxy)butanoate?
2-methylpropyl 3,4-di(propanoyloxy)butanoate has a molecular weight of 288.34 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3,4-di(propanoyloxy)butanoate is sourced from PubChem (CID 139957342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).