7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate

C32H58O8 — CID 177154373

IUPAC7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CC(C)(C)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C32H58O8/c1-8-10-12-14-16-19-27(33)37-24-26(25-38-28(34)20-17-15-13-11-9-2)39-30(36)23-32(6,7)22-18-21-29(35)40-31(3,4)5/h26H,8-25H2,1-7H3
InChIKeyFMRXYQLSYARHMW-UHFFFAOYSA-N
MW570.81 g/mol
LogP7.63
Rot. Bonds23

About 7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate

7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate (PubChem CID 177154373) has the molecular formula C32H58O8 and a molecular weight of 570.81 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate
PubChem CID177154373
Molecular FormulaC32H58O8
Molecular Weight570.81 g/mol
Exact Mass570.41
IUPAC Name7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CC(C)(C)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C32H58O8/c1-8-10-12-14-16-19-27(33)37-24-26(25-38-28(34)20-17-15-13-11-9-2)39-30(36)23-32(6,7)22-18-21-29(35)40-31(3,4)5/h26H,8-25H2,1-7H3
InChIKeyFMRXYQLSYARHMW-UHFFFAOYSA-N
XLogP7.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate (CID 177154373) is 7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate is CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CC(C)(C)CCCC(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate?
The InChIKey is FMRXYQLSYARHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O8/c1-8-10-12-14-16-19-27(33)37-24-26(25-38-28(34)20-17-15-13-11-9-2)39-30(36)23-32(6,7)22-18-21-29(35)40-31(3,4)5/h26H,8-25H2,1-7H3.
What are the key properties of 7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate?
7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate has a molecular weight of 570.81 g/mol, XLogP of 7.63, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate is sourced from PubChem (CID 177154373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).