1-butoxypropan-2-ol;propanoic acid

C10H22O4 — CID 87504807

IUPAC1-butoxypropan-2-ol;propanoic acid
SMILESCCC(=O)O.CCCCOCC(C)O
InChIInChI=1S/C7H16O2.C3H6O2/c1-3-4-5-9-6-7(2)8;1-2-3(4)5/h7-8H,3-6H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyIZUAQSMCYMBRFT-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.66
Rot. Bonds6

About 1-butoxypropan-2-ol;propanoic acid

1-butoxypropan-2-ol;propanoic acid (PubChem CID 87504807) has the molecular formula C10H22O4 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-butoxypropan-2-ol;propanoic acid.

Molecular Properties

Compound Name1-butoxypropan-2-ol;propanoic acid
PubChem CID87504807
Molecular FormulaC10H22O4
Molecular Weight206.28 g/mol
Exact Mass206.15
IUPAC Name1-butoxypropan-2-ol;propanoic acid
SMILESCCC(=O)O.CCCCOCC(C)O
InChIInChI=1S/C7H16O2.C3H6O2/c1-3-4-5-9-6-7(2)8;1-2-3(4)5/h7-8H,3-6H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyIZUAQSMCYMBRFT-UHFFFAOYSA-N
XLogP1.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propanoic acid;1-propoxypropan-2-ol
CID 87505048
(2S)-1-butoxypropan-2-ol
CID 54289557
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
1-butoxypropan-2-ol;ethane-1,2-diol;ethene
CID 161226770
1-butoxybutane;2-hydroxypropyl propanoate
CID 87504806
1-(butoxymethoxy)propan-2-ol
CID 131855718
3-(2-butoxyethoxy)-2-methylpropanoic acid
CID 43537971
butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol
CID 161461664
4-butoxy-3-ethoxybutanoic acid
CID 88787167
7-butoxy-6-hydroxy-4-methylheptan-3-one
CID 107263520

Frequently Asked Questions

What is the IUPAC name of 1-butoxypropan-2-ol;propanoic acid?
The IUPAC name of 1-butoxypropan-2-ol;propanoic acid (CID 87504807) is 1-butoxypropan-2-ol;propanoic acid.
What is the SMILES notation for 1-butoxypropan-2-ol;propanoic acid?
The canonical SMILES for 1-butoxypropan-2-ol;propanoic acid is CCC(=O)O.CCCCOCC(C)O.
What is the InChIKey of 1-butoxypropan-2-ol;propanoic acid?
The InChIKey is IZUAQSMCYMBRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.C3H6O2/c1-3-4-5-9-6-7(2)8;1-2-3(4)5/h7-8H,3-6H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of 1-butoxypropan-2-ol;propanoic acid?
1-butoxypropan-2-ol;propanoic acid has a molecular weight of 206.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropan-2-ol;propanoic acid is sourced from PubChem (CID 87504807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).