butane-1,4-diol;2-octanoyloxypropyl octanoate

C23H46O6 — CID 160752917

IUPACbutane-1,4-diol;2-octanoyloxypropyl octanoate
SMILESCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC.OCCCCO
InChIInChI=1S/C19H36O4.C4H10O2/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2;5-3-1-2-4-6/h17H,4-16H2,1-3H3;5-6H,1-4H2
InChIKeyRXBGAKUROVNBOV-UHFFFAOYSA-N
MW418.62 g/mol
LogP4.93
Rot. Bonds18

About butane-1,4-diol;2-octanoyloxypropyl octanoate

butane-1,4-diol;2-octanoyloxypropyl octanoate (PubChem CID 160752917) has the molecular formula C23H46O6 and a molecular weight of 418.62 g/mol. Its IUPAC name is butane-1,4-diol;2-octanoyloxypropyl octanoate.

Molecular Properties

Compound Namebutane-1,4-diol;2-octanoyloxypropyl octanoate
PubChem CID160752917
Molecular FormulaC23H46O6
Molecular Weight418.62 g/mol
Exact Mass418.33
IUPAC Namebutane-1,4-diol;2-octanoyloxypropyl octanoate
SMILESCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC.OCCCCO
InChIInChI=1S/C19H36O4.C4H10O2/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2;5-3-1-2-4-6/h17H,4-16H2,1-3H3;5-6H,1-4H2
InChIKeyRXBGAKUROVNBOV-UHFFFAOYSA-N
XLogP4.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;2-octanoyloxypropyl octanoate?
The IUPAC name of butane-1,4-diol;2-octanoyloxypropyl octanoate (CID 160752917) is butane-1,4-diol;2-octanoyloxypropyl octanoate.
What is the SMILES notation for butane-1,4-diol;2-octanoyloxypropyl octanoate?
The canonical SMILES for butane-1,4-diol;2-octanoyloxypropyl octanoate is CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC.OCCCCO.
What is the InChIKey of butane-1,4-diol;2-octanoyloxypropyl octanoate?
The InChIKey is RXBGAKUROVNBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4.C4H10O2/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2;5-3-1-2-4-6/h17H,4-16H2,1-3H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;2-octanoyloxypropyl octanoate?
butane-1,4-diol;2-octanoyloxypropyl octanoate has a molecular weight of 418.62 g/mol, XLogP of 4.93, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;2-octanoyloxypropyl octanoate is sourced from PubChem (CID 160752917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).