4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol

C18H38O4 — CID 175058110

IUPAC4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol
SMILESCCCCOCCC(C)(CCOCCCC)OCCC(C)O
InChIInChI=1S/C18H38O4/c1-5-7-12-20-15-10-18(4,22-14-9-17(3)19)11-16-21-13-8-6-2/h17,19H,5-16H2,1-4H3
InChIKeyFYNCYRNTKBWZEN-UHFFFAOYSA-N
MW318.50 g/mol
LogP3.95
Rot. Bonds16

About 4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol

4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol (PubChem CID 175058110) has the molecular formula C18H38O4 and a molecular weight of 318.50 g/mol. Its IUPAC name is 4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol.

Molecular Properties

Compound Name4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol
PubChem CID175058110
Molecular FormulaC18H38O4
Molecular Weight318.50 g/mol
Exact Mass318.28
IUPAC Name4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol
SMILESCCCCOCCC(C)(CCOCCCC)OCCC(C)O
InChIInChI=1S/C18H38O4/c1-5-7-12-20-15-10-18(4,22-14-9-17(3)19)11-16-21-13-8-6-2/h17,19H,5-16H2,1-4H3
InChIKeyFYNCYRNTKBWZEN-UHFFFAOYSA-N
XLogP3.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 53.95
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

22-butoxydocosan-2-ol
CID 88608244
5-(3,3-dimethylbutoxy)pentan-2-ol
CID 66227654
1-butoxybutane;2-methylpentane-2,4-diol
CID 19966802
butane-2,3-diol;1-butoxybutane
CID 87169993
1-(3-butoxypropoxy)butane;propane-1,2-diol
CID 87596955
(2S)-4-[(2-methylpropan-2-yl)oxy]butan-2-ol
CID 154621422
5-(2-propoxyethoxy)pentan-2-ol
CID 63686964
5-(3,3,3-trifluoropropoxy)pentan-2-ol
CID 82958309
(2S)-1-butoxypropan-2-ol
CID 54289557
1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol
CID 157473133
butan-2-ol;2-butoxyethanol
CID 118377400
1-butoxybutane;propane-1,1-diol
CID 87222669

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol?
The IUPAC name of 4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol (CID 175058110) is 4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol.
What is the SMILES notation for 4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol?
The canonical SMILES for 4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol is CCCCOCCC(C)(CCOCCCC)OCCC(C)O.
What is the InChIKey of 4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol?
The InChIKey is FYNCYRNTKBWZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4/c1-5-7-12-20-15-10-18(4,22-14-9-17(3)19)11-16-21-13-8-6-2/h17,19H,5-16H2,1-4H3.
What are the key properties of 4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol?
4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol has a molecular weight of 318.50 g/mol, XLogP of 3.95, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol is sourced from PubChem (CID 175058110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).