2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate

C36H62O12 — CID 130418328

IUPAC2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate
SMILESCCCC(=O)OCCCCCC(=O)OCC(CC)(COC(=O)CCCCCOC(=O)CCC)COC(=O)CCCCCOC(=O)CCC
InChIInChI=1S/C36H62O12/c1-5-18-30(37)43-24-15-9-12-21-33(40)46-27-36(8-4,28-47-34(41)22-13-10-16-25-44-31(38)19-6-2)29-48-35(42)23-14-11-17-26-45-32(39)20-7-3/h5-29H2,1-4H3
InChIKeyGVPBJWRHAJZGTC-UHFFFAOYSA-N
MW686.88 g/mol
LogP6.72
Rot. Bonds31

About 2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate

2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate (PubChem CID 130418328) has the molecular formula C36H62O12 and a molecular weight of 686.88 g/mol. Its IUPAC name is 2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate.

Molecular Properties

Compound Name2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate
PubChem CID130418328
Molecular FormulaC36H62O12
Molecular Weight686.88 g/mol
Exact Mass686.42
IUPAC Name2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate
SMILESCCCC(=O)OCCCCCC(=O)OCC(CC)(COC(=O)CCCCCOC(=O)CCC)COC(=O)CCCCCOC(=O)CCC
InChIInChI=1S/C36H62O12/c1-5-18-30(37)43-24-15-9-12-21-33(40)46-27-36(8-4,28-47-34(41)22-13-10-16-25-44-31(38)19-6-2)29-48-35(42)23-14-11-17-26-45-32(39)20-7-3/h5-29H2,1-4H3
InChIKeyGVPBJWRHAJZGTC-UHFFFAOYSA-N
XLogP6.72
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
2,2-bis(nonoxymethyl)butyl decanoate
CID 86708419
4-butanoyloxybutyl heptanoate
CID 176849500
2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate
CID 165363783
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate
CID 166582263
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate?
The IUPAC name of 2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate (CID 130418328) is 2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate.
What is the SMILES notation for 2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate?
The canonical SMILES for 2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate is CCCC(=O)OCCCCCC(=O)OCC(CC)(COC(=O)CCCCCOC(=O)CCC)COC(=O)CCCCCOC(=O)CCC.
What is the InChIKey of 2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate?
The InChIKey is GVPBJWRHAJZGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O12/c1-5-18-30(37)43-24-15-9-12-21-33(40)46-27-36(8-4,28-47-34(41)22-13-10-16-25-44-31(38)19-6-2)29-48-35(42)23-14-11-17-26-45-32(39)20-7-3/h5-29H2,1-4H3.
What are the key properties of 2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate?
2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate has a molecular weight of 686.88 g/mol, XLogP of 6.72, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate is sourced from PubChem (CID 130418328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).