2-butanoyloxydodecyl butanoate

C20H38O4 — CID 165356501

IUPAC2-butanoyloxydodecyl butanoate
SMILESCCCCCCCCCCC(COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C20H38O4/c1-4-7-8-9-10-11-12-13-16-18(24-20(22)15-6-3)17-23-19(21)14-5-2/h18H,4-17H2,1-3H3
InChIKeyGRLOEYXZXPMSTC-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.57
Rot. Bonds16

About 2-butanoyloxydodecyl butanoate

2-butanoyloxydodecyl butanoate (PubChem CID 165356501) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-butanoyloxydodecyl butanoate.

Molecular Properties

Compound Name2-butanoyloxydodecyl butanoate
PubChem CID165356501
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-butanoyloxydodecyl butanoate
SMILESCCCCCCCCCCC(COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C20H38O4/c1-4-7-8-9-10-11-12-13-16-18(24-20(22)15-6-3)17-23-19(21)14-5-2/h18H,4-17H2,1-3H3
InChIKeyGRLOEYXZXPMSTC-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-undecanoyloxyhexyl undecanoate
CID 71464932
pentadecan-8-yl butanoate
CID 164875629
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
2,3-di(butanoyloxy)propyl butanoate;octan-1-ol
CID 87449864
(2-henicosanoyloxy-3-heptadecanoyloxypropyl) nonacosanoate
CID 165212154
[(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] nonadecanoate
CID 131812265
2,3-di(pentadecanoyloxy)propyl heptatriacontanoate
CID 165304685
[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
CID 131771005
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 56937701
2,3-di(dodecanoyloxy)propyl icosanoate
CID 138287956
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 91865745
[(2R)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] docosanoate
CID 56937977

Frequently Asked Questions

What is the IUPAC name of 2-butanoyloxydodecyl butanoate?
The IUPAC name of 2-butanoyloxydodecyl butanoate (CID 165356501) is 2-butanoyloxydodecyl butanoate.
What is the SMILES notation for 2-butanoyloxydodecyl butanoate?
The canonical SMILES for 2-butanoyloxydodecyl butanoate is CCCCCCCCCCC(COC(=O)CCC)OC(=O)CCC.
What is the InChIKey of 2-butanoyloxydodecyl butanoate?
The InChIKey is GRLOEYXZXPMSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-7-8-9-10-11-12-13-16-18(24-20(22)15-6-3)17-23-19(21)14-5-2/h18H,4-17H2,1-3H3.
What are the key properties of 2-butanoyloxydodecyl butanoate?
2-butanoyloxydodecyl butanoate has a molecular weight of 342.52 g/mol, XLogP of 5.57, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyloxydodecyl butanoate is sourced from PubChem (CID 165356501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).