1-butoxyethanol;1-butoxypropan-1-ol

C13H30O4 — CID 161420365

IUPAC1-butoxyethanol;1-butoxypropan-1-ol
SMILESCCCCOC(C)O.CCCCOC(O)CC
InChIInChI=1S/C7H16O2.C6H14O2/c1-3-5-6-9-7(8)4-2;1-3-4-5-8-6(2)7/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyVWQNMPVFXFQEAP-UHFFFAOYSA-N
MW250.38 g/mol
LogP2.67
Rot. Bonds9

About 1-butoxyethanol;1-butoxypropan-1-ol

1-butoxyethanol;1-butoxypropan-1-ol (PubChem CID 161420365) has the molecular formula C13H30O4 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-butoxyethanol;1-butoxypropan-1-ol.

Molecular Properties

Compound Name1-butoxyethanol;1-butoxypropan-1-ol
PubChem CID161420365
Molecular FormulaC13H30O4
Molecular Weight250.38 g/mol
Exact Mass250.21
IUPAC Name1-butoxyethanol;1-butoxypropan-1-ol
SMILESCCCCOC(C)O.CCCCOC(O)CC
InChIInChI=1S/C7H16O2.C6H14O2/c1-3-5-6-9-7(8)4-2;1-3-4-5-8-6(2)7/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyVWQNMPVFXFQEAP-UHFFFAOYSA-N
XLogP2.67
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-pentoxyethanol
CID 19598527
1-heptacontoxyethanol
CID 169098461
1-propoxypropan-1-ol;hydrate
CID 174406445
dimethyltin;1-propoxypropan-1-ol
CID 174652896
6-(1-hydroxypropoxy)hexane-1,1-diol
CID 59547424
1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol
CID 3018441
1-(1-butoxybutoxy)propan-1-ol
CID 173130945
magnesium;hydride;1-propoxyethanol
CID 174529104
(E)-1-butoxy-3,7-dimethyloct-4-en-1-ol
CID 23454310
3-chloro-1-pentoxypropan-1-ol
CID 174943404

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethanol;1-butoxypropan-1-ol?
The IUPAC name of 1-butoxyethanol;1-butoxypropan-1-ol (CID 161420365) is 1-butoxyethanol;1-butoxypropan-1-ol.
What is the SMILES notation for 1-butoxyethanol;1-butoxypropan-1-ol?
The canonical SMILES for 1-butoxyethanol;1-butoxypropan-1-ol is CCCCOC(C)O.CCCCOC(O)CC.
What is the InChIKey of 1-butoxyethanol;1-butoxypropan-1-ol?
The InChIKey is VWQNMPVFXFQEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.C6H14O2/c1-3-5-6-9-7(8)4-2;1-3-4-5-8-6(2)7/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1-butoxyethanol;1-butoxypropan-1-ol?
1-butoxyethanol;1-butoxypropan-1-ol has a molecular weight of 250.38 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethanol;1-butoxypropan-1-ol is sourced from PubChem (CID 161420365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).