2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol

C20H44O4 — CID 159748951

IUPAC2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
SMILESCCCC(CO)(CO)CCC.CCCCC(CO)(CO)CCCC
InChIInChI=1S/C11H24O2.C9H20O2/c1-3-5-7-11(9-12,10-13)8-6-4-2;1-3-5-9(7-10,8-11)6-4-2/h12-13H,3-10H2,1-2H3;10-11H,3-8H2,1-2H3
InChIKeyNDKFTEXWRZWOJE-UHFFFAOYSA-N
MW348.57 g/mol
LogP3.90
Rot. Bonds14

About 2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol

2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol (PubChem CID 159748951) has the molecular formula C20H44O4 and a molecular weight of 348.57 g/mol. Its IUPAC name is 2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol.

Molecular Properties

Compound Name2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
PubChem CID159748951
Molecular FormulaC20H44O4
Molecular Weight348.57 g/mol
Exact Mass348.32
IUPAC Name2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
SMILESCCCC(CO)(CO)CCC.CCCCC(CO)(CO)CCCC
InChIInChI=1S/C11H24O2.C9H20O2/c1-3-5-7-11(9-12,10-13)8-6-4-2;1-3-5-9(7-10,8-11)6-4-2/h12-13H,3-10H2,1-2H3;10-11H,3-8H2,1-2H3
InChIKeyNDKFTEXWRZWOJE-UHFFFAOYSA-N
XLogP3.90
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.57
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-pentyl-2-propylpropane-1,3-diol
CID 18188395
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
2-(iodomethyl)-2-propylhexan-1-ol
CID 154188986
2-butyl-2-propylheptane-1,7-diol
CID 151269549
2-butyl-2-ethylpropane-1,3-diol
CID 87084275
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
CID 142452979
2-(aminomethyl)-2-butylpropane-1,3-diol
CID 139977749
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856
2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol
CID 79450281
2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
CID 157049942
3,3-diethylhexane;2,2-diethylpentan-1-ol
CID 159667667

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol?
The IUPAC name of 2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol (CID 159748951) is 2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol.
What is the SMILES notation for 2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol?
The canonical SMILES for 2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol is CCCC(CO)(CO)CCC.CCCCC(CO)(CO)CCCC.
What is the InChIKey of 2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol?
The InChIKey is NDKFTEXWRZWOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C9H20O2/c1-3-5-7-11(9-12,10-13)8-6-4-2;1-3-5-9(7-10,8-11)6-4-2/h12-13H,3-10H2,1-2H3;10-11H,3-8H2,1-2H3.
What are the key properties of 2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol?
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol has a molecular weight of 348.57 g/mol, XLogP of 3.90, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol is sourced from PubChem (CID 159748951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).