1-butoxybutane;2-hydroxypropyl propanoate

C14H30O4 — CID 87504806

IUPAC1-butoxybutane;2-hydroxypropyl propanoate
SMILESCCC(=O)OCC(C)O.CCCCOCCCC
InChIInChI=1S/C8H18O.C6H12O3/c1-3-5-7-9-8-6-4-2;1-3-6(8)9-4-5(2)7/h3-8H2,1-2H3;5,7H,3-4H2,1-2H3
InChIKeyFARRVIPIQVCLIW-UHFFFAOYSA-N
MW262.39 g/mol
LogP2.92
Rot. Bonds9

About 1-butoxybutane;2-hydroxypropyl propanoate

1-butoxybutane;2-hydroxypropyl propanoate (PubChem CID 87504806) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-butoxybutane;2-hydroxypropyl propanoate.

Molecular Properties

Compound Name1-butoxybutane;2-hydroxypropyl propanoate
PubChem CID87504806
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Name1-butoxybutane;2-hydroxypropyl propanoate
SMILESCCC(=O)OCC(C)O.CCCCOCCCC
InChIInChI=1S/C8H18O.C6H12O3/c1-3-5-7-9-8-6-4-2;1-3-6(8)9-4-5(2)7/h3-8H2,1-2H3;5,7H,3-4H2,1-2H3
InChIKeyFARRVIPIQVCLIW-UHFFFAOYSA-N
XLogP2.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butoxypropan-2-ol;propanoic acid
CID 87504807
(2S)-1-butoxypropan-2-ol
CID 54289557
2-butoxyethyl prop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 88684060
1-(3-butoxypropoxy)butane;propane-1,2-diol
CID 87596955
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate
CID 121335486
2-methylhexyl propanoate
CID 14933483
[2-hydroxy-3-[5-(2-hydroxy-3-propanoyloxypropoxy)pentoxy]propyl] propanoate
CID 160776856
butyl propanoate;2-(2-hydroxyethoxy)ethanol
CID 157321164
butane-2,3-diol;pentyl propanoate
CID 21327819
butane-2,3-diol;1-butoxybutane
CID 87169993

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;2-hydroxypropyl propanoate?
The IUPAC name of 1-butoxybutane;2-hydroxypropyl propanoate (CID 87504806) is 1-butoxybutane;2-hydroxypropyl propanoate.
What is the SMILES notation for 1-butoxybutane;2-hydroxypropyl propanoate?
The canonical SMILES for 1-butoxybutane;2-hydroxypropyl propanoate is CCC(=O)OCC(C)O.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;2-hydroxypropyl propanoate?
The InChIKey is FARRVIPIQVCLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C6H12O3/c1-3-5-7-9-8-6-4-2;1-3-6(8)9-4-5(2)7/h3-8H2,1-2H3;5,7H,3-4H2,1-2H3.
What are the key properties of 1-butoxybutane;2-hydroxypropyl propanoate?
1-butoxybutane;2-hydroxypropyl propanoate has a molecular weight of 262.39 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;2-hydroxypropyl propanoate is sourced from PubChem (CID 87504806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).