2,4-dibutoxypentane-1,3-diol

C13H28O4 — CID 57041496

IUPAC2,4-dibutoxypentane-1,3-diol
SMILESCCCCOC(C)C(O)C(CO)OCCCC
InChIInChI=1S/C13H28O4/c1-4-6-8-16-11(3)13(15)12(10-14)17-9-7-5-2/h11-15H,4-10H2,1-3H3
InChIKeyGZKWVRUKGAQOCH-UHFFFAOYSA-N
MW248.36 g/mol
LogP1.73
Rot. Bonds11

About 2,4-dibutoxypentane-1,3-diol

2,4-dibutoxypentane-1,3-diol (PubChem CID 57041496) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is 2,4-dibutoxypentane-1,3-diol.

Molecular Properties

Compound Name2,4-dibutoxypentane-1,3-diol
PubChem CID57041496
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Name2,4-dibutoxypentane-1,3-diol
SMILESCCCCOC(C)C(O)C(CO)OCCCC
InChIInChI=1S/C13H28O4/c1-4-6-8-16-11(3)13(15)12(10-14)17-9-7-5-2/h11-15H,4-10H2,1-3H3
InChIKeyGZKWVRUKGAQOCH-UHFFFAOYSA-N
XLogP1.73
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
2-butoxy-4-(2-butoxyethoxy)butane-1,3-diol
CID 91218180
1-butoxyethoxymethanol
CID 19047949
3-(1-butoxyethoxy)propan-1-ol
CID 54457983
1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol
CID 87392981
3-amino-4-methyl-2-pentoxypentan-1-ol
CID 114358183
2-[2-(2-hydroxyethoxy)ethoxy]-4-(2-hydroxypropoxy)pentane-1,3-diol
CID 88771519
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
1-(3-butoxypropoxy)butane;propane-1,2-diol
CID 87596955
(1R,2S)-2-butoxy-1-cyclopentylpropan-1-ol
CID 121465824

Frequently Asked Questions

What is the IUPAC name of 2,4-dibutoxypentane-1,3-diol?
The IUPAC name of 2,4-dibutoxypentane-1,3-diol (CID 57041496) is 2,4-dibutoxypentane-1,3-diol.
What is the SMILES notation for 2,4-dibutoxypentane-1,3-diol?
The canonical SMILES for 2,4-dibutoxypentane-1,3-diol is CCCCOC(C)C(O)C(CO)OCCCC.
What is the InChIKey of 2,4-dibutoxypentane-1,3-diol?
The InChIKey is GZKWVRUKGAQOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4/c1-4-6-8-16-11(3)13(15)12(10-14)17-9-7-5-2/h11-15H,4-10H2,1-3H3.
What are the key properties of 2,4-dibutoxypentane-1,3-diol?
2,4-dibutoxypentane-1,3-diol has a molecular weight of 248.36 g/mol, XLogP of 1.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutoxypentane-1,3-diol is sourced from PubChem (CID 57041496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).