butane-1,3-diol;4-methoxybutan-1-ol

C9H22O4 — CID 87928957

IUPACbutane-1,3-diol;4-methoxybutan-1-ol
SMILESCC(O)CCO.COCCCCO
InChIInChI=1S/C5H12O2.C4H10O2/c1-7-5-3-2-4-6;1-4(6)2-3-5/h6H,2-5H2,1H3;4-6H,2-3H2,1H3
InChIKeyBETBQKDJJHKVDX-UHFFFAOYSA-N
MW194.27 g/mol
LogP0.15
Rot. Bonds6

About butane-1,3-diol;4-methoxybutan-1-ol

butane-1,3-diol;4-methoxybutan-1-ol (PubChem CID 87928957) has the molecular formula C9H22O4 and a molecular weight of 194.27 g/mol. Its IUPAC name is butane-1,3-diol;4-methoxybutan-1-ol.

Molecular Properties

Compound Namebutane-1,3-diol;4-methoxybutan-1-ol
PubChem CID87928957
Molecular FormulaC9H22O4
Molecular Weight194.27 g/mol
Exact Mass194.15
IUPAC Namebutane-1,3-diol;4-methoxybutan-1-ol
SMILESCC(O)CCO.COCCCCO
InChIInChI=1S/C5H12O2.C4H10O2/c1-7-5-3-2-4-6;1-4(6)2-3-5/h6H,2-5H2,1H3;4-6H,2-3H2,1H3
InChIKeyBETBQKDJJHKVDX-UHFFFAOYSA-N
XLogP0.15
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane-1,3-diol;butane-1,4-diol
CID 18381145
methane;7-methoxyheptan-2-ol
CID 158258066
butane-1,3-diol
CID 159666523
1-amino-4-methoxybutan-1-ol
CID 57141832
7-methoxyheptane-1,5-diol
CID 57129669
5-(4-methoxybutylamino)pentan-2-ol
CID 106131000
(10S)-undecane-1,10-diol
CID 129382222
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630
hexane-1,5-diol;propane-1,3-diol
CID 139532508
6-hydroxyhexyl (5-hydroxy-3-methylpentyl) carbonate;4-methoxybutan-1-ol
CID 160539409
butane-1,3-diol;ethanol
CID 88835658

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;4-methoxybutan-1-ol?
The IUPAC name of butane-1,3-diol;4-methoxybutan-1-ol (CID 87928957) is butane-1,3-diol;4-methoxybutan-1-ol.
What is the SMILES notation for butane-1,3-diol;4-methoxybutan-1-ol?
The canonical SMILES for butane-1,3-diol;4-methoxybutan-1-ol is CC(O)CCO.COCCCCO.
What is the InChIKey of butane-1,3-diol;4-methoxybutan-1-ol?
The InChIKey is BETBQKDJJHKVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C4H10O2/c1-7-5-3-2-4-6;1-4(6)2-3-5/h6H,2-5H2,1H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;4-methoxybutan-1-ol?
butane-1,3-diol;4-methoxybutan-1-ol has a molecular weight of 194.27 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;4-methoxybutan-1-ol is sourced from PubChem (CID 87928957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).